The Lindemann index [1] is a simple measure of thermally driven disorder in atoms or molecules.
The local Lindemann index is defined as: [2]
where angle brackets indicate a time average. The global Lindemann index is a system average of this quantity.
Care must be taken if the molecule possesses globally defined dynamics, such as about a hinge or pivot, because these motions will obscure the local motions which the Lindemann index is designed to quantify. An appropriate tactic in this circumstance is to sum the rij only over a small number of neighbouring atoms to arrive at each qi. A further variety of such modifications to the Lindemann index are available and have different merits, e.g. for the study of glassy vs crystalline materials. [4]
Quantum entanglement is the phenomenon of a group of particles being generated, interacting, or sharing spatial proximity in such a way that the quantum state of each particle of the group cannot be described independently of the state of the others, including when the particles are separated by a large distance. The topic of quantum entanglement is at the heart of the disparity between classical physics and quantum physics: entanglement is a primary feature of quantum mechanics not present in classical mechanics.
Quantum decoherence is the loss of quantum coherence. Quantum decoherence has been studied to understand how quantum systems convert to systems which can be explained by classical mechanics. Beginning out of attempts to extend the understanding of quantum mechanics, the theory has developed in several directions and experimental studies have confirmed some of the key issues. Quantum computing relies on quantum coherence and is one of the primary practical applications of the concept.
The Ising model, named after the physicists Ernst Ising and Wilhelm Lenz, is a mathematical model of ferromagnetism in statistical mechanics. The model consists of discrete variables that represent magnetic dipole moments of atomic "spins" that can be in one of two states. The spins are arranged in a graph, usually a lattice, allowing each spin to interact with its neighbors. Neighboring spins that agree have a lower energy than those that disagree; the system tends to the lowest energy but heat disturbs this tendency, thus creating the possibility of different structural phases. The model allows the identification of phase transitions as a simplified model of reality. The two-dimensional square-lattice Ising model is one of the simplest statistical models to show a phase transition.
In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system. It satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons. Only a small subset of all possible fermionic wave functions can be written as a single Slater determinant, but those form an important and useful subset because of their simplicity.
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.
In physics, a squeezed coherent state is a quantum state that is usually described by two non-commuting observables having continuous spectra of eigenvalues. Examples are position and momentum of a particle, and the (dimension-less) electric field in the amplitude and in the mode of a light wave. The product of the standard deviations of two such operators obeys the uncertainty principle:
The Peres–Horodecki criterion is a necessary condition, for the joint density matrix of two quantum mechanical systems and , to be separable. It is also called the PPT criterion, for positive partial transpose. In the 2×2 and 2×3 dimensional cases the condition is also sufficient. It is used to decide the separability of mixed states, where the Schmidt decomposition does not apply. The theorem was discovered in 1996 by Asher Peres and the Horodecki family
Fluorescence correlation spectroscopy (FCS) is a statistical analysis, via time correlation, of stationary fluctuations of the fluorescence intensity. Its theoretical underpinning originated from L. Onsager's regression hypothesis. The analysis provides kinetic parameters of the physical processes underlying the fluctuations. One of the interesting applications of this is an analysis of the concentration fluctuations of fluorescent particles (molecules) in solution. In this application, the fluorescence emitted from a very tiny space in solution containing a small number of fluorescent particles (molecules) is observed. The fluorescence intensity is fluctuating due to Brownian motion of the particles. In other words, the number of the particles in the sub-space defined by the optical system is randomly changing around the average number. The analysis gives the average number of fluorescent particles and average diffusion time, when the particle is passing through the space. Eventually, both the concentration and size of the particle (molecule) are determined. Both parameters are important in biochemical research, biophysics, and chemistry.
In quantum field theory and statistical mechanics, the Hohenberg–Mermin–Wagner theorem or Mermin–Wagner theorem states that continuous symmetries cannot be spontaneously broken at finite temperature in systems with sufficiently short-range interactions in dimensions d ≤ 2. Intuitively, this theorem implies that long-range fluctuations can be created with little energy cost, and since they increase the entropy, they are favored.
In quantum optics, the Jaynes–Cummings model is a theoretical model that describes the system of a two-level atom interacting with a quantized mode of an optical cavity, with or without the presence of light. It was originally developed to study the interaction of atoms with the quantized electromagnetic field in order to investigate the phenomena of spontaneous emission and absorption of photons in a cavity. It is named after Edwin Thompson Jaynes and Fred Cummings in the 1960s and was confirmed experimentally in 1987.
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 the 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.
The Gaussian network model (GNM) is a representation of a biological macromolecule as an elastic mass-and-spring network to study, understand, and characterize the mechanical aspects of its long-time large-scale dynamics. The model has a wide range of applications from small proteins such as enzymes composed of a single domain, to large macromolecular assemblies such as a ribosome or a viral capsid. Protein domain dynamics plays key roles in a multitude of molecular recognition and cell signalling processes. Protein domains, connected by intrinsically disordered flexible linker domains, induce long-range allostery via protein domain dynamics. The resultant dynamic modes cannot be generally predicted from static structures of either the entire protein or individual domains.
Förster coupling is the resonant energy transfer between excitons within adjacent QD's. The first studies of Forster were performed in the context of the sensitized luminescence of solids. Here, an excited sensitizer atom can transfer its excitation to a neighbouring acceptor atom, via an intermediate virtual photon. This same mechanism has also been shown to be responsible for exciton transfer between QD's and within molecular systems and biosystems, all of which may be treated in a similar formulation.
The kicked rotator, also spelled as kicked rotor, is a paradigmatic model for both Hamiltonian chaos and quantum chaos. It describes a free rotating stick in an inhomogeneous "gravitation like" field that is periodically switched on in short pulses. The model is described by the Hamiltonian
In quantum mechanics, orbital magnetization, Morb, refers to the magnetization induced by orbital motion of charged particles, usually electrons in solids. The term "orbital" distinguishes it from the contribution of spin degrees of freedom, Mspin, to the total magnetization. A nonzero orbital magnetization requires broken time-reversal symmetry, which can occur spontaneously in ferromagnetic and ferrimagnetic materials, or can be induced in a non-magnetic material by an applied magnetic field.
The projector augmented wave method (PAW) is a technique used in ab initio electronic structure calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency.
In pure and applied mathematics, quantum mechanics and computer graphics, a tensor operator generalizes the notion of operators which are scalars and vectors. A special class of these are spherical tensor operators which apply the notion of the spherical basis and spherical harmonics. The spherical basis closely relates to the description of angular momentum in quantum mechanics and spherical harmonic functions. The coordinate-free generalization of a tensor operator is known as a representation operator.
In network science, the Configuration Model is a family of random graph models designed to generate networks from a given degree sequence. Unlike simpler models such as the Erdős–Rényi model, Configuration Models preserve the degree of each vertex as a pre-defined property. This flexibility allows the modeler to construct networks with arbitrary degree distributions, making it widely used as a reference model for real-life networks, particularly in social, biological, and technological domains. The concept of "Configuration Model" was first introduced by Béla Bollobás, who laid the foundation for its application in graph theory and network science.
Hamiltonian truncation is a numerical method used to study quantum field theories (QFTs) in spacetime dimensions. Hamiltonian truncation is an adaptation of the Rayleigh–Ritz method from quantum mechanics. It is closely related to the exact diagonalization method used to treat spin systems in condensed matter physics. The method is typically used to study QFTs on spacetimes of the form , specifically to compute the spectrum of the Hamiltonian along . A key feature of Hamiltonian truncation is that an explicit ultraviolet cutoff is introduced, akin to the lattice spacing a in lattice Monte Carlo methods. Since Hamiltonian truncation is a nonperturbative method, it can be used to study strong-coupling phenomena like spontaneous symmetry breaking.
The random generalized Lotka–Volterra model (rGLV) is an ecological model and random set of coupled ordinary differential equations where the parameters of the generalized Lotka–Volterra equation are sampled from a probability distribution, analogously to quenched disorder. The rGLV models dynamics of a community of species in which each species' abundance grows towards a carrying capacity but is depleted due to competition from the presence of other species. It is often analyzed in the many-species limit using tools from statistical physics, in particular from spin glass theory.