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Computational chemistry is a branch of chemistry that uses computer simulations 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. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
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.
In theoretical physics, the (one-dimensional) nonlinear Schrödinger equation (NLSE) is a nonlinear variation of the Schrödinger equation. It is a classical field equation whose principal applications are to the propagation of light in nonlinear optical fibers and planar waveguides and to Bose–Einstein condensates confined to highly anisotropic, cigar-shaped traps, in the mean-field regime. Additionally, the equation appears in the studies of small-amplitude gravity waves on the surface of deep inviscid (zero-viscosity) water; the Langmuir waves in hot plasmas; the propagation of plane-diffracted wave beams in the focusing regions of the ionosphere; the propagation of Davydov's alpha-helix solitons, which are responsible for energy transport along molecular chains; and many others. More generally, the NLSE appears as one of universal equations that describe the evolution of slowly varying packets of quasi-monochromatic waves in weakly nonlinear media that have dispersion. Unlike the linear Schrödinger equation, the NLSE never describes the time evolution of a quantum state. The 1D NLSE is an example of an integrable model.
The Schrödinger–Newton equation, sometimes referred to as the Newton–Schrödinger or Schrödinger–Poisson equation, is a nonlinear modification of the Schrödinger equation with a Newtonian gravitational potential, where the gravitational potential emerges from the treatment of the wave function as a mass density, including a term that represents interaction of a particle with its own gravitational field. The inclusion of a self-interaction term represents a fundamental alteration of quantum mechanics. It can be written either as a single integro-differential equation or as a coupled system of a Schrödinger and a Poisson equation. In the latter case it is also referred to in the plural form.
Elliott Hershel Lieb is an American mathematical physicist and professor of mathematics and physics at Princeton University who specializes in statistical mechanics, condensed matter theory, and functional analysis.
In mathematics, integrability is a property of certain dynamical systems. While there are several distinct formal definitions, informally speaking, an integrable system is a dynamical system with sufficiently many conserved quantities, or first integrals that its motion is confined to a submanifold of much smaller dimensionality than that of its phase space.
Nikolay Nikolayevich Bogolyubov, also transliterated as Bogoliubov and Bogolubov, was a Soviet and Russian mathematician and theoretical physicist known for a significant contribution to quantum field theory, classical and quantum statistical mechanics, and the theory of dynamical systems; he was the recipient of the 1992 Dirac Medal.
Understanding the structure of the atomic nucleus is one of the central challenges in nuclear physics.
Objective-collapse theories, also known as models of spontaneous wave function collapse or dynamical reduction models, are proposed solutions to the measurement problem in quantum mechanics. As with other theories called interpretations of quantum mechanics, they are possible explanations of why and how quantum measurements always give definite outcomes, not a superposition of them as predicted by the Schrödinger equation, and more generally how the classical world emerges from quantum theory. The fundamental idea is that the unitary evolution of the wave function describing the state of a quantum system is approximate. It works well for microscopic systems, but progressively loses its validity when the mass / complexity of the system increases.
In quantum physics, the quantum inverse scattering method (QISM) or the algebraic Bethe ansatz is a method for solving integrable models in 1+1 dimensions, introduced by Leon Takhtajan and L. D. Faddeev in 1979.
MADNESS is a high-level software environment for the solution of integral and differential equations in many dimensions using adaptive and fast harmonic analysis methods with guaranteed precision based on multiresolution analysis and separated representations .
Robert Seiringer is an Austrian mathematical physicist.
In theoretical physics, the logarithmic Schrödinger equation is one of the nonlinear modifications of Schrödinger's equation. It is a classical wave equation with applications to extensions of quantum mechanics, quantum optics, nuclear physics, transport and diffusion phenomena, open quantum systems and information theory, effective quantum gravity and physical vacuum models and theory of superfluidity and Bose–Einstein condensation. Its relativistic version was first proposed by Gerald Rosen. It is an example of an integrable model.
Superfluid vacuum theory (SVT), sometimes known as the BEC vacuum theory, is an approach in theoretical physics and quantum mechanics where the fundamental physical vacuum is considered as a superfluid or as a Bose–Einstein condensate (BEC).
In quantum chemistry and physics, the Lieb–Oxford inequality provides a lower bound for the indirect part of the Coulomb energy of a quantum mechanical system. It is named after Elliott H. Lieb and Stephen Oxford.
In quantum information theory, the Lieb conjecture is a theorem concerning the Wehrl entropy of quantum systems for which the classical phase space is a sphere. It states that no state of such a system has a lower Wehrl entropy than the SU(2) coherent states.
Matthew Hastings is an American physicist, currently a Principal Researcher at Microsoft. Previously, he was a professor at Duke University and a research scientist at the Center for Nonlinear Studies and Theoretical Division, Los Alamos National Laboratory. He received his PhD in physics at MIT, in 1997, under Leonid Levitov.
Gian Michele Graf is a Swiss mathematical physicist.
Jan Philip Solovej is a Danish mathematician and mathematical physicist working on the mathematical theory of quantum mechanics. He is a professor at University of Copenhagen.
In physics, stability of matter refers to the problem of showing rigorously that a large number of charged quantum particles can coexist and form macroscopic objects, like ordinary matter. The first proof was provided by Freeman Dyson and Andrew Lenard in 1967–1968, but a shorter and more conceptual proof was found later by Elliott Lieb and Walter Thirring in 1975.
References
- 1 2 3 "Ten EMS Prizes". 6th European Congress of Mathematics. Archived from the original on 2013-05-14.
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