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47 relations: Ab initio quantum chemistry methods, Adiabatic process, Adiabatic theorem, Atomic nucleus, Atomic units, Basis set (chemistry), Born–Oppenheimer approximation, Boundary value problem, Carbon nanotube, Chemistry, Classical mechanics, Comparison of software for molecular mechanics modeling, Computational chemistry, Core electron, CP2K, Critical point (thermodynamics), Density functional theory, Diagonalizable matrix, Dirac Medal, Electron, Equations of motion, Folding@home, Fractional coordinates, Graphene, Ground state, Heat transfer physics, Hydrophobe, International Centre for Theoretical Physics, Kohn–Sham equations, Kronecker delta, Lagrangian mechanics, List of quantum chemistry and solid-state physics software, Michele Parrinello, Molecular dynamics, Physical Review Letters, Plane wave, Pseudopotential, Quantum mechanics, Roberto Car, Schrödinger equation, Silicon-germanium, Superlattice, Thermal conduction, Thermal radiation, Valence electron, Verlet integration, Wave function.
Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.
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Adiabatic process
In thermodynamics, an adiabatic process is one that occurs without transfer of heat or matter between a thermodynamic system and its surroundings.
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Adiabatic theorem
The adiabatic theorem is a concept in quantum mechanics.
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Atomic nucleus
The atomic nucleus is the small, dense region consisting of protons and neutrons at the center of an atom, discovered in 1911 by Ernest Rutherford based on the 1909 Geiger–Marsden gold foil experiment.
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Atomic units
Atomic units (au or a.u.) form a system of natural units which is especially convenient for atomic physics calculations.
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Basis set (chemistry)
A basis set in theoretical and computational chemistry is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
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Born–Oppenheimer approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the assumption that the motion of atomic nuclei and electrons in a molecule can be separated.
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Boundary value problem
In mathematics, in the field of differential equations, a boundary value problem is a differential equation together with a set of additional constraints, called the boundary conditions.
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Carbon nanotube
Carbon nanotubes (CNTs) are allotropes of carbon with a cylindrical nanostructure.
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Chemistry
Chemistry is the scientific discipline involved with compounds composed of atoms, i.e. elements, and molecules, i.e. combinations of atoms: their composition, structure, properties, behavior and the changes they undergo during a reaction with other compounds.
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Classical mechanics
Classical mechanics describes the motion of macroscopic objects, from projectiles to parts of machinery, and astronomical objects, such as spacecraft, planets, stars and galaxies.
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Comparison of software for molecular mechanics modeling
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
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Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems.
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Core electron
Core electrons are the electrons in an atom that are not valence electrons and therefore do not participate in bonding.
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CP2K
CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic simulations of solid state, liquid, molecular and biological systems.
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Critical point (thermodynamics)
In thermodynamics, a critical point (or critical state) is the end point of a phase equilibrium curve.
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Density functional theory
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
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Diagonalizable matrix
In linear algebra, a square matrix A is called diagonalizable if it is similar to a diagonal matrix, i.e., if there exists an invertible matrix P such that P−1AP is a diagonal matrix.
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Dirac Medal
The Dirac Prize is the name of four awards in the field of theoretical physics, computational chemistry, and mathematics, awarded by different organizations, named in honour of Professor Paul Dirac, one of the great theoretical physicists of the 20th century.
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Electron
The electron is a subatomic particle, symbol or, whose electric charge is negative one elementary charge.
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Equations of motion
In physics, equations of motion are equations that describe the behavior of a physical system in terms of its motion as a function of time.
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Folding@home
Folding@home (FAH or F@h) is a distributed computing project for disease research that simulates protein folding, computational drug design, and other types of molecular dynamics.
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Fractional coordinates
In crystallography, a fractional coordinate system is a coordinate system in which the edges of the unit cell are used as the basic vectors to describe the positions of atomic nuclei.
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Graphene
Graphene is a semi-metal with a small overlap between the valence and the conduction bands (zero bandgap material).
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Ground state
The ground state of a quantum mechanical system is its lowest-energy state; the energy of the ground state is known as the zero-point energy of the system.
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Heat transfer physics
Heat transfer physics describes the kinetics of energy storage, transport, and energy transformation by principal energy carriers: phonons (lattice vibration waves), electrons, fluid particles, and photons.
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Hydrophobe
In chemistry, hydrophobicity is the physical property of a molecule (known as a hydrophobe) that is seemingly repelled from a mass of water.
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International Centre for Theoretical Physics
The Abdus Salam International Centre for Theoretical Physics (ICTP) is an international research institute for physical and mathematical sciences that operates under a tripartite agreement between the Italian Government, United Nations Educational, Scientific and Cultural Organization (UNESCO), and International Atomic Energy Agency (IAEA).
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Kohn–Sham equations
In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the one electron Schrödinger equation (more clearly, Schrödinger-like equation) of a fictitious system (the "Kohn–Sham system") of non-interacting particles (typically electrons) that generate the same density as any given system of interacting particles.
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Kronecker delta
In mathematics, the Kronecker delta (named after Leopold Kronecker) is a function of two variables, usually just non-negative integers.
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Lagrangian mechanics
Lagrangian mechanics is a reformulation of classical mechanics, introduced by the Italian-French mathematician and astronomer Joseph-Louis Lagrange in 1788.
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List of quantum chemistry and solid-state physics software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.
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Michele Parrinello
Michele Parrinello (born 7 September 1945, Messina) is an Italian physicist particularly known for his work in molecular dynamics (the computer simulation of physical movements of atoms and molecules).
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Molecular dynamics
Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules.
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Physical Review Letters
Physical Review Letters (PRL), established in 1958, is a peer-reviewed, scientific journal that is published 52 times per year by the American Physical Society.
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Plane wave
In the physics of wave propagation, a plane wave (also spelled planewave) is a wave whose wavefronts (surfaces of constant phase) are infinite parallel planes.
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Pseudopotential
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems.
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Quantum mechanics
Quantum mechanics (QM; also known as quantum physics, quantum theory, the wave mechanical model, or matrix mechanics), including quantum field theory, is a fundamental theory in physics which describes nature at the smallest scales of energy levels of atoms and subatomic particles.
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Roberto Car
Roberto Car (born 3 January 1947 in Trieste) is an Italian physicist, who works on simulation of molecular dynamics phenomena.
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Schrödinger equation
In quantum mechanics, the Schrödinger equation is a mathematical equation that describes the changes over time of a physical system in which quantum effects, such as wave–particle duality, are significant.
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Silicon-germanium
SiGe, or silicon-germanium, is an alloy with any molar ratio of silicon and germanium, i.e. with a molecular formula of the form Si1−xGex.
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Superlattice
A superlattice is a periodic structure of layers of two (or more) materials.
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Thermal conduction
Thermal conduction is the transfer of heat (internal energy) by microscopic collisions of particles and movement of electrons within a body.
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Thermal radiation
Thermal radiation is electromagnetic radiation generated by the thermal motion of charged particles in matter.
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Valence electron
In chemistry, a valence electron is an outer shell electron that is associated with an atom, and that can participate in the formation of a chemical bond if the outer shell is not closed; in a single covalent bond, both atoms in the bond contribute one valence electron in order to form a shared pair.
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Verlet integration
Verlet integration is a numerical method used to integrate Newton's equations of motion.
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Wave function
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system.
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References
[1] https://en.wikipedia.org/wiki/Car–Parrinello_molecular_dynamics
