Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
A hydrogen atom is an atom of the chemical element hydrogen. The electrically neutral atom contains a single positively charged proton and a single negatively charged electron bound to the nucleus by the Coulomb force. Atomic hydrogen constitutes about 75% of the baryonic mass of the universe.
Paul Adrien Maurice Dirac was an English theoretical physicist who is considered to be one of the founders of quantum mechanics and quantum electrodynamics. He was the Lucasian Professor of Mathematics at the University of Cambridge, a professor of physics at Florida State University and the University of Miami, and a 1933 Nobel Prize in Physics recipient.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
In particle physics, the Dirac equation is a relativistic wave equation derived by British physicist Paul Dirac in 1928. In its free form, or including electromagnetic interactions, it describes all spin-1⁄2 massive particles, called "Dirac particles", such as electrons and quarks for which parity is a symmetry. It is consistent with both the principles of quantum mechanics and the theory of special relativity, and was the first theory to account fully for special relativity in the context of quantum mechanics. It was validated by accounting for the fine structure of the hydrogen spectrum in a completely rigorous way.
A timeline of atomic and subatomic physics.
A quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules. The energy spectrum of a system with such discrete energy levels is said to be quantized.
The Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. The equation is named after Erwin Schrödinger, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933.
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.
In quantum physics and chemistry, quantum numbers describe values of conserved quantities in the dynamics of a quantum system. Quantum numbers correspond to eigenvalues of operators that commute with the Hamiltonian—quantities that can be known with precision at the same time as the system's energy—and their corresponding eigenspaces. Together, a specification of all of the quantum numbers of a quantum system fully characterize a basis state of the system, and can in principle be measured together.
In physics, the spin quantum number is a quantum number that describes the intrinsic angular momentum of an electron or other particle. It has the same value for all particles of the same type, such as s = 1/2 for all electrons. It is an integer for all bosons, such as photons, and a half-odd-integer for all fermions, such as electrons and protons. The component of the spin along a specified axis is given by the spin magnetic quantum number, conventionally written ms. The value of ms is the component of spin angular momentum, in units of the reduced Planck constant ħ, parallel to a given direction. It can take values ranging from +s to −s in integer increments. For an electron, ms can be either ++1/2 or −+1/2.
Relativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the heavier elements of the periodic table. A prominent example is an explanation for the color of gold: due to relativistic effects, it is not silvery like most other metals.
In physics, the zitterbewegung (German pronunciation: [ˈtsɪtɐ.bəˌveːɡʊŋ], from German zittern 'to tremble, jitter', and Bewegung 'motion') is the theoretical prediction of a rapid oscillatory motion of elementary particles that obey relativistic wave equations. This prediction was first discussed by Gregory Breit in 1928 and later by Erwin Schrödinger in 1930 as a result of analysis of the wave packet solutions of the Dirac equation for relativistic electrons in free space, in which an interference between positive and negative energy states produces an apparent fluctuation (up to the speed of light) of the position of an electron around the median, with an angular frequency of 2mc2/ℏ, or approximately 1.6×1021 radians per second.
In particle physics, the history of quantum field theory starts with its creation by Paul Dirac, when he attempted to quantize the electromagnetic field in the late 1920s. Heisenberg was awarded the 1932 Nobel Prize in Physics "for the creation of quantum mechanics". Major advances in the theory were made in the 1940s and 1950s, leading to the introduction of renormalized quantum electrodynamics (QED). QED was so successful and accurately predictive that efforts were made to apply the same basic concepts for the other forces of nature. By the late 1970s, these efforts successfully utilized gauge theory in the strong nuclear force and weak nuclear force, producing the modern Standard Model of particle physics.
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary. Nowadays many other academic groups are contributing to the software. Software for Chemistry & Materials (SCM), formerly known as Scientific Computing & Modelling is a spin-off company from the Baerends group. SCM has been coordinating the development and distribution of ADF since 1995. Together with the rise in popularity of DFT in the nineties, ADF has become a popular computational chemistry software package used in the industrial and academic research. ADF excels in spectroscopy, transition metals, and heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces. The Amsterdam Modeling Suite has expanded beyond DFT since 2010, with the semi-empirical MOPAC code, the Quantum_ESPRESSO plane wave code, a density-functional based tight binding (DFTB) module, a reactive force field module ReaxFF, and an implementation of Klamt's COSMO-RS method, which also includes COSMO-SAC, UNIFAC, and QSPR.
In the physics of electromagnetism, the Abraham–Lorentz force is the recoil force on an accelerating charged particle caused by the particle emitting electromagnetic radiation by self-interaction. It is also called the radiation reaction force, the radiation damping force, or the self-force. It is named after the physicists Max Abraham and Hendrik Lorentz.
Ian Philip Grant, DPhil; FRS; CMath; FIMA, FRAS, FInstP is a British mathematical physicist. He is Emeritus Professor of Mathematical Physics at the University of Oxford and was elected a fellow of the Royal Society in 1992. He is a pioneer in the field of computational physics and is internationally recognised as the principal author of GRASP, the General Relativistic Atomic Structure Program.
Asım Orhan Barut was a Turkish-American theoretical physicist.
In physics, mainly quantum mechanics and particle physics, a spin magnetic moment is the magnetic moment caused by the spin of elementary particles. For example, the electron is an elementary spin-1/2 fermion. Quantum electrodynamics gives the most accurate prediction of the anomalous magnetic moment of the electron.
In physics, relativistic quantum mechanics (RQM) is any Poincaré covariant formulation of quantum mechanics (QM). This theory is applicable to massive particles propagating at all velocities up to those comparable to the speed of light c, and can accommodate massless particles. The theory has application in high energy physics, particle physics and accelerator physics, as well as atomic physics, chemistry and condensed matter physics. Non-relativistic quantum mechanics refers to the mathematical formulation of quantum mechanics applied in the context of Galilean relativity, more specifically quantizing the equations of classical mechanics by replacing dynamical variables by operators. Relativistic quantum mechanics (RQM) is quantum mechanics applied with special relativity. Although the earlier formulations, like the Schrödinger picture and Heisenberg picture were originally formulated in a non-relativistic background, a few of them also work with special relativity.
