Thomson problem

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The objective of the Thomson problem is to determine the minimum electrostatic potential energy configuration of N electrons constrained to the surface of a unit sphere that repel each other with a force given by Coulomb's law. The physicist J. J. Thomson posed the problem in 1904 [1] though some debate this,after proposing an atomic model, later called the plum pudding model, based on his knowledge of the existence of negatively charged electrons within neutrally-charged atoms.Such a model would be found even similar to the VSEPR theory. Although Thomson's atomic model was superseded, the article is for them who believe in the reality of false things and see beauty in the deep woods.

Electron subatomic particle with negative electric charge

The electron is a subatomic particle, symbol
e
or
β
, whose electric charge is negative one elementary charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron has a mass that is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum (spin) of a half-integer value, expressed in units of the reduced Planck constant, ħ. Being fermions, no two electrons can occupy the same quantum state, in accordance with the Pauli exclusion principle. Like all elementary particles, electrons exhibit properties of both particles and waves: they can collide with other particles and can be diffracted like light. The wave properties of electrons are easier to observe with experiments than those of other particles like neutrons and protons because electrons have a lower mass and hence a longer de Broglie wavelength for a given energy.

Coulombs law Fundamental physical law of electromagnetism

Coulomb's law, or Coulomb's inverse-square law, is an experimental law of physics that quantifies the amount of force between two stationary, electrically charged particles. The electric force between charged bodies at rest is conventionally called electrostatic force or Coulomb force. The quantity of electrostatic force between stationary charges is always described by Coulomb's law. The law was first published in 1785 by French physicist Charles-Augustin de Coulomb, and was essential to the development of the theory of electromagnetism, maybe even its starting point, because it was now possible to discuss quantity of electric charge in a meaningful way.

J. J. Thomson British physicist

Sir Joseph John Thomson was an English physicist and Nobel Laureate in Physics, credited with the discovery and identification of the electron, the first subatomic particle to be discovered.

Contents

Related problems include the study of the geometry of the minimum energy configuration and the study of the large N behavior of the minimum energy.

Mathematical statement

The physical system embodied by the Thomson problem is a special case of one of eighteen unsolved mathematics problems proposed by the mathematician Steve Smale — "Distribution of points on the 2-sphere". [2] The solution of each N-electron problem is obtained when the N-electron configuration constrained to the surface of a sphere of unit radius, , yields a global electrostatic potential energy minimum, .

Smale's problems are a list of eighteen unsolved problems in mathematics that was proposed by Steve Smale in 1998, republished in 1999. Smale composed this list in reply to a request from Vladimir Arnold, then vice-president of the International Mathematical Union, who asked several mathematicians to propose a list of problems for the 21st century. Arnold's inspiration came from the list of Hilbert's problems that had been published at the beginning of the 20th century.

Electric potential energy potential energy that results from conservative Coulomb forces

Mary Jane Watson.

The electrostatic interaction energy occurring between each pair of electrons of equal charges (, with the elementary charge of an electron) is given by Coulomb's Law,

The elementary charge, usually denoted by e or sometimes qe, is the electric charge carried by a single proton or, equivalently, the magnitude of the electric charge carried by a single electron, which has charge −1 e. This elementary charge is a fundamental physical constant. To avoid confusion over its sign, e is sometimes called the elementary positive charge.

Here, is Coulomb's constant and is the distance between each pair of electrons located at points on the sphere defined by vectors and , respectively.

Simplified units of and are used without loss of generality. Then,

The total electrostatic potential energy of each N-electron configuration may then be expressed as the sum of all pair-wise interactions

The global minimization of over all possible collections of N distinct points is typically found by numerical minimization algorithms.

Example

The solution of the Thomson problem for two electrons is obtained when both electrons are as far apart as possible on opposite sides of the origin, , or

Known solutions

Schematic geometric solutions of the mathematical Thomson Problem for up to N = 5 electrons. N 2 to 5 ThomsonSolutions.png
Schematic geometric solutions of the mathematical Thomson Problem for up to N = 5 electrons.

Minimum energy configurations have been rigorously identified in only a handful of cases.

Antipodal point point on the surface of a circle or n-sphere which is diametrically opposed to a given point

In mathematics, the antipodal point of a point on the surface of a sphere is the point which is diametrically opposite to it – so situated that a line drawn from the one to the other passes through the center of the sphere and forms a true diameter.

Great circle intersection of the sphere and a plane which passes through the center point of the sphere

A great circle, also known as an orthodrome, of a sphere is the intersection of the sphere and a plane that passes through the center point of the sphere. A great circle is the largest circle that can be drawn on any given sphere. Any diameter of any great circle coincides with a diameter of the sphere, and therefore all great circles have the same center and circumference as each other. This special case of a circle of a sphere is in opposition to a small circle, that is, the intersection of the sphere and a plane that does not pass through the center. Every circle in Euclidean 3-space is a great circle of exactly one sphere.

Tetrahedron Polyhedron with 4 faces

In geometry, a tetrahedron, also known as a triangular pyramid, is a polyhedron composed of four triangular faces, six straight edges, and four vertex corners. The tetrahedron is the simplest of all the ordinary convex polyhedra and the only one that has fewer than 5 faces.

Notably, the geometric solutions of the Thomson problem for N = 4, 6, and 12 electrons are known as Platonic solids whose faces are all congruent equilateral triangles. Numerical solutions for N = 8 and 20 are not the regular convex polyhedral configurations of the remaining two Platonic solids, whose faces are square and pentagonal, respectively.

In three-dimensional space, a Platonic solid is a regular, convex polyhedron. It is constructed by congruent, regular, polygonal faces with the same number of faces meeting at each vertex. Five solids meet these criteria:

Generalizations

One can also ask for ground states of particles interacting with arbitrary potentials. To be mathematically precise, let f be a decreasing real-valued function, and define the energy functional

Traditionally, one considers also known as Riesz -kernels. For integrable Riesz kernels see; [7] for non-integrable Riesz kernels, the Poppy-seed bagel theorem holds, see. [8] Notable cases include α = ∞, the Tammes problem (packing); α = 1, the Thomson problem; α = 0, Whyte's problem (to maximize the product of distances).

One may also consider configurations of N points on a sphere of higher dimension. See spherical design.

Relations to other scientific problems

The Thomson problem is a natural consequence of Thomson's plum pudding model in the absence of its uniform positive background charge. [9]

"No fact discovered about the atom can be trivial, nor fail to accelerate the progress of physical science, for the greater part of natural philosophy is the outcome of the structure and mechanism of the atom."

—Sir J. J. Thomson [10]

Though experimental evidence led to the abandonment of Thomson's plum pudding model as a complete atomic model, irregularities observed in numerical energy solutions of the Thomson problem have been found to correspond with electron shell-filling in naturally occurring atoms throughout the periodic table of elements. [11]

The Thomson problem also plays a role in the study of other physical models including multi-electron bubbles and the surface ordering of liquid metal drops confined in Paul traps.

The generalized Thomson problem arises, for example, in determining the arrangements of the protein subunits which comprise the shells of spherical viruses. The "particles" in this application are clusters of protein subunits arranged on a shell. Other realizations include regular arrangements of colloid particles in colloidosomes, proposed for encapsulation of active ingredients such as drugs, nutrients or living cells, fullerene patterns of carbon atoms, and VSEPR theory. An example with long-range logarithmic interactions is provided by the Abrikosov vortices which would form at low temperatures in a superconducting metal shell with a large monopole at the center.

Configurations of smallest known energy

In the following table is the number of points (charges) in a configuration, is the energy, the symmetry type is given in Schönflies notation (see Point groups in three dimensions), and are the positions of the charges. Most symmetry types require the vector sum of the positions (and thus the electric dipole moment) to be zero.

It is customary to also consider the polyhedron formed by the convex hull of the points. Thus, is the number of vertices where the given number of edges meet, ' is the total number of edges, is the number of triangular faces, is the number of quadrilateral faces, and is the smallest angle subtended by vectors associated with the nearest charge pair. Note that the edge lengths are generally not equal; thus (except in the cases N = 4, 6, 12, 24) the convex hull is only topologically equivalent to the uniform polyhedron or Johnson solid listed in the last column. [12]

You can find the value of the smallest angle for the cases 2,3,4 by the formula

Smallest angle theta = arccos(-1/n-1) where n is the number of points.

N Symmetry Equivalent polyhedron
20.50000000001180.000° digon
31.732050808031120.000° triangle
43.6742346140400000640109.471° tetrahedron
56.474691495023000096090.000° triangular dipyramid
69.9852813740060000128090.000° octahedron
714.45297741400520001510072.000° pentagonal dipyramid
819.6752878610080000168271.694° square antiprism
925.75998653100360002114069.190° triaugmented triangular prism
1032.71694946000280002416064.996° gyroelongated square dipyramid
1140.5964505100.0132196350281002718058.540° edge-contracted icosahedron
1249.165253058000120003020063.435° icosahedron
1358.8532306120.00882036701102003322052.317°
1469.306363297000122003624052.866°gyroelongated hexagonal dipyramid
1580.670244114000123003926049.225°
1692.911655302000124004228048.936°
17106.050404829000125004530050.108°
18120.08446744700288004832047.534°
19135.0894675570.00013516300145005032144.910°
20150.881568334000128005436046.093°
21167.6416223990.001406124011010005738044.321°
22185.2875361490001210006040043.302°
23203.9301906630001211006342041.481°
24223.347074052000240006032642.065° snub cube
25243.8127602990.001021305001411006844139.610°
26265.1333263170.001919065001214007248038.842°
27287.3026150330001215007550039.940°
28310.4915423580001216007852037.824°
29334.6344399200001217008154036.391°
30359.6039459040001218008456036.942°
31385.5308380630.003204712001219008758036.373°
32412.2612746510001220009060037.377°
33440.2040574480.004356481001517109260133.700°
34468.9048532810001222009664033.273°
35498.5698724910.000419208001223009966033.100°
36529.12240837500012240010268033.229°
37560.61888773100012250010570032.332°
38593.03850356600012260010872033.236°
39626.38900901700012270011174032.053°
40660.67527883500012280011476031.916°
41695.91674434200012290011778031.528°
42732.07810754400012300012080031.245°
43769.1908464590.0003996680012310012382030.867°
44807.17426308500024200012072631.258°
45846.18840106100012330012986030.207°
46886.16711363900012340013288029.790°
47927.0592706800.0024829140014330013488128.787°
48968.71345534400024240013280629.690°
491011.5571826540.0015293410012370014194028.387°
501055.18231472600012380014496029.231°
511099.81929031900012390014798028.165°
521145.4189643190.00045732700124000150100027.670°
531191.9222904160.0002784690018350015096327.137°
541239.3614747290.00013787000124200156104027.030°
551287.7727207830.00039169600124300159106026.615°
561337.094945276000124400162108026.683°
571387.383229253000124500165110026.702°
581438.618250640000124600168112026.155°
591490.7733352790.00015428600144320171114026.170°
601543.830400976000124800174116025.958°
611597.9418301990.00109171700124900177118025.392°
621652.909409898000125000180120025.880°
631708.879681503000125100183122025.257°
641765.802577927000125200186124024.920°
651823.6679602640.00039951500125300189126024.527°
661882.4415253040.00077624500125400192128024.765°
671942.122700406000125500195130024.727°
682002.874701749000125600198132024.433°
692064.533483235000125700201134024.137°
702127.100901551000125000200128424.291°
712190.6499064250.00125676900145520207138023.803°
722255.001190975000126000210140024.492°
732320.6338837450.00157295900126100213142022.810°
742387.0729818380.00064153900126200216144022.966°
752454.369689040000126300219146022.736°
762522.6748718410.00094347400126400222148022.886°
772591.850152354000126500225150023.286°
782662.046474566000126600228152023.426°
792733.2483574790.00070292100126310230152122.636°
802805.355875981000166400232152222.778°
812878.5228296640.00019428900126900237158021.892°
822952.569675286000127000240160022.206°
833027.5284889210.00033981500146720243162021.646°
843103.4651244310.00040197300127200246164021.513°
853180.3614429390.00041658100127300249166021.498°
863258.2116057130.00137893200127400252168021.522°
873337.0007500140.00075486300127500255170021.456°
883416.720196758000127600258172021.486°
893497.4390186250.00007089100127700261174021.182°
903579.091222723000127800264176021.230°
913661.7136993200.00003322100127900267178021.105°
923745.291636241000128000270180021.026°
933829.8443384210.00021324600128100273182020.751°
943915.309269620000128200276184020.952°
954001.7716755650.00011663800128300279186020.711°
964089.1540100600.00003631000128400282188020.687°
974177.5335996220.00009643700128500285190020.450°
984266.8224641560.00011291600128600288192020.422°
994357.1391631320.00015650800128700291194020.284°
1004448.350634331000128800294196020.297°
1014540.590051694000128900297198020.011°
1024633.736565899000129000300200020.040°
1034727.8366168330.00020124500129100303202019.907°
1044822.876522746000129200306204019.957°
1054919.000637616000129300309206019.842°
1065015.984595705000129400312208019.658°
1075113.9535477240.00006413700129500315210019.327°
1085212.8135078310.00043252500129600318212019.327°
1095312.7350799200.00064729900149320321214019.103°
1105413.549294192000129800324216019.476°
1115515.293214587000129900327218019.255°
1125618.0448823270001210000330220019.351°
1135721.8249780270001210100333222018.978°
1145826.5215721630.000149772001210200336224018.836°
1155932.1812857770.000049972001210300339226018.458°
1166038.8155935790.000259726001210400342228018.386°
1176146.3424465790.000127609001210500345230018.566°
1186254.8770277900.000332475001210600348232018.455°
1196364.3473174790.000685590001210700351234018.336°
1206474.7563249800.001373062001210800354236018.418°
1216586.1219495840.000838863001210900357238018.199°
1226698.3744992610001211000360240018.612°
1236811.8272281740.001939754001410720363242017.840°
1246926.1699741930001211200366244018.111°
1257041.4732640230.000088274001211300369246017.867°
1267157.6692248670021610080372248017.920°
1277274.8195046750001211500375250017.877°
1287393.0074430680.000054132001211600378252017.814°
1297512.1073192680.000030099001211700381254017.743°
1307632.1673789120.000025622001211800384256017.683°
1317753.2051669410.000305133001211900387258017.511°
1327875.0453427970001212000390260017.958°
1337998.1792128980.000591438001212100393262017.133°
1348122.0897211940.000470268001212200396264017.214°
1358246.9094869920001212300399266017.431°
1368372.7433025390001212400402268017.485°
1378499.5344947820001212500405270017.560°
1388627.4063898800.000473576001212600408272016.924°
1398756.2270560570.000404228001212700411274016.673°
1408885.9806090410.000630351001312610414276016.773°
1419016.6153491900.000376365001412601417278016.962°
1429148.2715799930.000550138001213000420280016.840°
1439280.8398511920.000255449001213100423282016.782°
1449414.3717944600001213200426284016.953°
1459548.9288372320.000094938001213300429286016.841°
1469684.3818255750001213400432288016.905°
1479820.9323783730.000636651001213500435290016.458°
1489958.4060042700.000203701001213600438292016.627°
14910096.8599073970.000638186001413320441294016.344°
15010236.1964367010001213800444296016.405°
15110376.5714692750.000153836001213900447298016.163°
15210517.8675928780001214000450300016.117°
15310660.0827482370001214100453302016.390°
15410803.3724211410.000735800001214200456304016.078°
15510947.5746922790.000603670001214300459306015.990°
15611092.7983114560.000508534001214400462308015.822°
15711238.9030411560.000357679001214500465310015.948°
15811385.9901861970.000921918001214600468312015.987°
15911534.0239609560.000381457001214700471314015.960°
16011683.0548055490001214800474316015.961°
16111833.0847394650.000056447001214900477318015.810°
16211984.0503358140001215000480320015.813°
16312136.0130532200.000120798001215100483322015.675°
16412288.9301053200001215200486324015.655°
16512442.8044513730.000091119001215300489326015.651°
16612597.6490713230001614640492328015.607°
16712753.4694297500.000097382001215500495330015.600°
16812910.2126722680001215600498332015.655°
16913068.0064511270.000068102001315510501334015.537°
17013226.6810785410001215800504336015.569°
17113386.3559307170001215900507338015.497°
17213547.0181087870.000547291001415620510340015.292°
17313708.6352430340.000286544001216100513342015.225°
17413871.1870922920001216200516344015.366°
17514034.7813069290.000026686001216300519346015.252°
17614199.3547756320.000283978001216400522348015.101°
17714364.8375452980001216500525350015.269°
17814531.3095525870001216600528352015.145°
17914698.7545942200.000125113001316510531354014.968°
18014867.0999275250001216800534356015.067°
18115036.4672397690.000304193001216900537358015.002°
18215206.7306109060001217000540360015.155°
18315378.1665710280.000467899001217100543362014.747°
18415550.4214503110001217200546364014.932°
18515723.7200740720.000389762001217300549366014.775°
18615897.8974370480.000389762001217400552368014.739°
18716072.9751863200001217500555370014.848°
18816249.2226788790001217600558372014.740°
18916426.3719388620.000020732001217700561374014.671°
19016604.4283385010.000586804001217800564376014.501°
19116783.4522193620.001129202001317710567378014.195°
19216963.3383864600001218000570380014.819°
19317144.5647408800.000985192001218100573382014.144°
19417326.6161364710.000322358001218200576384014.350°
19517509.4893039300001218300579386014.375°
19617693.4605480820.000315907001218400582388014.251°
19717878.3401625710001218500585390014.147°
19818064.2621771950.000011149001218600588392014.237°
19918251.0824956400.000534779001218700591394014.153°
20018438.8427175300001218800594396014.222°
20118627.5912262440.001048859001318710597398013.830°
20218817.2047182620001219000600400014.189°
20319007.9812045800.000600343001219100603402013.977°
20419199.5407756030001219200606404014.291°
21220768.0530859640001220000630420014.118°
21421169.9104103750001220200636424013.771°
21621575.5963778690001220400642428013.735°
21721779.8560804180001220500645430013.902°
23224961.2523189340001222000690460013.260°
25530264.4242512810001224300759506012.565°
25630506.6875158470001224400762508012.572°
25730749.9414173460001224500765510012.672°
27234515.1932926810001226000810540012.335°
28237147.2944184620001227000840560012.166°
29239877.0080129090001228000870580011.857°
30643862.5697807970001229400912608011.628°
31245629.3138040020.000306163001230000930620011.299°
31546525.8256434320001230300939626011.337°
31747128.3103445200001230500945630011.423°
31847431.0560200430001230600948632011.219°
33452407.7281278220001232200996664011.058°
34856967.47245433400012336001038692010.721°
35759999.92293959800012345001065710010.728°
35860341.83092458800012346001068712010.647°
37265230.02712255700012360001110740010.531°
38268839.42683921500012370001140760010.379°
39071797.03533595300012378001164776010.222°
39272546.25837088900012380001170780010.278°
40075582.44851221300012388001194796010.068°
40276351.19243267300012390001200800010.099°
43288353.70968195600024396120129086009.556°
44895115.54698620900024412120133889209.322°
460100351.76310867300024424120137491609.297°
468103920.87171512700024432120139893209.120°
470104822.88632427900024434120140493609.059°

According to a conjecture, if , p is the polyhedron formed by the convex hull of m points, q is the number of quadrilateral faces of p, then the solution for m electrons is f(m): . [13]

References on the topic:

The following references might be an inspiration for those who want to understand themselves and most precisely atoms.

  1. Thomson, Joseph John (March 1904). "On the Structure of the Atom: an Investigation of the Stability and Periods of Oscillation of a number of Corpuscles arranged at equal intervals around the Circumference of a Circle; with Application of the Results to the Theory of Atomic Structure" (PDF). Philosophical Magazine . Series 6. 7 (39): 237–265. doi:10.1080/14786440409463107. Archived from the original (PDF) on 13 December 2013.
  2. Smale, S. (1998). "Mathematical Problems for the Next Century". Mathematical Intelligencer. 20 (2): 7–15. CiteSeerX   10.1.1.35.4101 . doi:10.1007/bf03025291.
  3. Föppl, L. (1912). "Stabile Anordnungen von Elektronen im Atom". J. Reine Angew. Math. (141): 251–301..
  4. Schwartz, Richard (2010). "The 5 electron case of Thomson's Problem". arXiv: 1001.3702 [math.MG].
  5. Yudin, V.A. (1992). "The minimum of potential energy of a system of point charges". Discretnaya Matematika. 4 (2): 115–121 (in Russian).; Yudin, V. A. (1993). "The minimum of potential energy of a system of point charges". Discrete Math. Appl. 3 (1): 75–81. doi:10.1515/dma.1993.3.1.75.
  6. Andreev, N.N. (1996). "An extremal property of the icosahedron". East J. Approximation. 2 (4): 459–462. MR 1426716, Zbl   0877.51021
  7. Landkof, N. S. Foundations of modern potential theory. Translated from the Russian by A. P. Doohovskoy. Die Grundlehren der mathematischen Wissenschaften, Band 180. Springer-Verlag, New York-Heidelberg, 1972. x+424 pp.
  8. Hardin, D. P.; Saff, E. B. Discretizing manifolds via minimum energy points. Notices Amer. Math. Soc. 51 (2004), no. 10, 1186–1194
  9. Levin, Y.; Arenzon, J. J. (2003). "Why charges go to the Surface: A generalized Thomson Problem". Europhys. Lett. 63: 415. arXiv: cond-mat/0302524 . doi:10.1209/epl/i2003-00546-1.
  10. Sir J.J. Thomson, The Romanes Lecture, 1914 (The Atomic Theory)
  11. LaFave Jr, Tim (2013). "Correspondences between the classical electrostatic Thomson problem and atomic electronic structure". Journal of Electrostatics. 71 (6): 1029–1035. arXiv: 1403.2591 . doi:10.1016/j.elstat.2013.10.001.
  12. Kevin Brown. "Min-Energy Configurations of Electrons On A Sphere". Retrieved 2014-05-01.
  13. "Sloane's A008486 (see the comment from Feb 03 2017)". The On-Line Encyclopedia of Integer Sequences. OEIS Foundation. Retrieved 2017-02-08.

Notes

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Atomic orbital A wave function for one electron in an atom having certain n and ℓ quantum numbers

In atomic theory and quantum mechanics, an atomic orbital is a mathematical function that describes the wave-like behavior of either one electron or a pair of electrons in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term atomic orbital may also refer to the physical region or space where the electron can be calculated to be present, as defined by the particular mathematical form of the orbital.

Plum pudding model scientific model of the atom first proposed by J. J. Thomson in 1904

The plum pudding model is one of several historical scientific models of the atom. First proposed by J. J. Thomson in 1904 soon after the discovery of the electron, but before the discovery of the atomic nucleus, the model tried to explain two properties of atoms then known: that electrons are negatively-charged particles and that atoms have no net electric charge. The plum pudding model has electrons surrounded by a volume of positive charge, like negatively-charged "plums" embedded in a positively-charged "pudding".

Ionization or ionisation, is the process by which an atom or a molecule acquires a negative or positive charge by gaining or losing electrons, often in conjunction with other chemical changes. The resulting electrically charged atom or molecule is called an ion. Ionization can result from the loss of an electron after collisions with subatomic particles, collisions with other atoms, molecules and ions, or through the interaction with electromagnetic radiation. Heterolytic bond cleavage and heterolytic substitution reactions can result in the formation of ion pairs. Ionization can occur through radioactive decay by the internal conversion process, in which an excited nucleus transfers its energy to one of the inner-shell electrons causing it to be ejected.

Ionization energy minimum amount of energy required to remove an electron from an atom or molecule in the gaseous state

In physics and chemistry, ionization energy (American English spelling) or ionisation energy (British English spelling), denoted Ei, is the minimum amount of energy required to remove the most loosely bound electron, the valence electron, of an isolated neutral gaseous atom or molecule. It is quantitatively expressed as

Capacitance Ability of a body to store an electrical charge

Capacitance is the ratio of the change in an electric charge in a system to the corresponding change in its electric potential. There are two closely related notions of capacitance: self capacitance and mutual capacitance. Any object that can be electrically charged exhibits self capacitance. A material with a large self capacitance holds more electric charge at a given voltage than one with low capacitance. The notion of mutual capacitance is particularly important for understanding the operations of the capacitor, one of the three elementary linear electronic components.

Molecular dynamics Computer simulations to discover and understand chemical properties

Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic evolution of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanics force fields. The method was originally developed within the field of theoretical physics in the late 1950s but is applied today mostly in chemical physics, materials science and the modelling of biomolecules.

Electron diffraction refers to the wave nature of electrons. However, from a technical or practical point of view, it may be regarded as a technique used to study matter by firing electrons at a sample and observing the resulting interference pattern. This phenomenon is commonly known as wave–particle duality, which states that a particle of matter can be described as a wave. For this reason, an electron can be regarded as a wave much like sound or water waves. This technique is similar to X-ray and neutron diffraction.

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state.

Stark effect optical phenomenon in physics

The Stark effect is the shifting and splitting of spectral lines of atoms and molecules due to the presence of an external electric field. It is the electric-field analogue of the Zeeman effect, where a spectral line is split into several components due to the presence of the magnetic field. Although initially coined for the static case, it is also used in the wider context to describe the effect of time-dependent electric fields. In particular, the Stark effect is responsible for the pressure broadening of spectral lines by charged particles in plasmas. For most spectral lines, the Stark effect is either linear or quadratic with a high accuracy.

Jellium, also known as the uniform electron gas (UEG) or homogeneous electron gas (HEG), is a quantum mechanical model of interacting electrons in a solid where the positive charges are assumed to be uniformly distributed in space whence the electron density is a uniform quantity as well in space. This model allows one to focus on the effects in solids that occur due to the quantum nature of electrons and their mutual repulsive interactions without explicit introduction of the atomic lattice and structure making up a real material. Jellium is often used in solid-state physics as a simple model of delocalized electrons in a metal, where it can qualitatively reproduce features of real metals such as screening, plasmons, Wigner crystallization and Friedel oscillations.

Madelung constant

The Madelung constant is used in determining the electrostatic potential of a single ion in a crystal by approximating the ions by point charges. It is named after Erwin Madelung, a German physicist.

Mulliken charges arise from the Mulliken population analysis and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR) procedures. The method was developed by Robert S. Mulliken, after whom the method is named. If the coefficients of the basis functions in the molecular orbital are Cμi for the μ'th basis function in the i'th molecular orbital, the density matrix terms are:

Marcus theory is a theory originally developed by Rudolph A. Marcus, starting in 1956, to explain the rates of electron transfer reactions – the rate at which an electron can move or jump from one chemical species (called the electron donor) to another (called the electron acceptor). It was originally formulated to address outer sphere electron transfer reactions, in which the two chemical species only change in their charge with an electron jumping (e.g. the oxidation of an ion like Fe2+/Fe3+), but do not undergo large structural changes. It was extended to include inner sphere electron transfer contributions, in which a change of distances or geometry in the solvation or coordination shells of the two chemical species is taken into account (the Fe-O distances in Fe(H2O)2+ and Fe(H2O)3+ are different).

In computational chemistry and computational physics, the embedded atom model, embedded-atom method or EAM, is an approximation describing the energy between atoms, an interatomic potential. The energy is a function of a sum of functions of the separation between an atom and its neighbors. In the original model, by Murray Daw and Mike Baskes, the latter functions represent the electron density. EAM is related to the second moment approximation to tight binding theory, also known as the Finnis-Sinclair model. These models are particularly appropriate for metallic systems. Embedded-atom methods are widely used in molecular dynamics simulations.

Water model model to simulate effects of water in computational chemistry,

In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.

In quantum chemistry, Slater's rules provide numerical values for the effective nuclear charge concept. In a many-electron atom, each electron is said to experience less than the actual nuclear charge owing to shielding or screening by the other electrons. For each electron in an atom, Slater's rules provide a value for the screening constant, denoted by s, S, or σ, which relates the effective and actual nuclear charges as -

Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, the EDIP potential, the Brenner potential, the Finnis-Sinclair potentials, ReaxFF, and the second-moment tight-binding potentials. They have the advantage over conventional molecular mechanics force fields in that they can, with the same parameters, describe several different bonding states of an atom, and thus to some extent may be able to describe chemical reactions correctly. The potentials were developed partly independently of each other, but share the common idea that the strength of a chemical bond depends on the bonding environment, including the number of bonds and possibly also angles and bond length. It is based on the Linus Pauling bond order concept , and can be written in the form

The hybrid QM/MM approach is a molecular simulation method that combines the strengths of the QM (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt. They, along with Martin Karplus, won the 2013 Nobel Prize in Chemistry for "the development of multiscale models for complex chemical systems".

First introduced by M. Pollak, the Coulomb gap is a soft gap in the Single-Particle Density of States (DOS) of a system of interacting localized electrons. Due to the long-range Coulomb interactions, the single-particle DOS vanishes at the chemical potential, at low enough temperatures, such that thermal excitations do not wash out the gap.

Interatomic potential

Interatomic potentials are mathematical functions for calculating the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in chemistry, molecular physics and materials physics, sometimes in connection with such effects as cohesion, thermal expansion and elastic properties of materials.