|
Car–Parrinello Molecular Dynamics
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method. The CPMD method is one of the major methods for calculating ab-initio molecular dynamics (ab-inito MD or AIMD). Ab initio molecular dynamics (ab initio MD) is a computational method that uses first principles, or fundamental laws of nature, to simulate the motion of atoms in a system. It is a type of Molecular dynamics, molecular dynamics (MD) simulation that does not rely on empirical potentials or force fields to describe the interactions between atoms, but rather calculates these interactions directly from the electronic structure of the system using quantum mechanics. In an ab initio MD simulation, the total energy of the system is calculated at each time step using Density functional theory, density functional theory (DFT) or another method of quantum chemistry ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
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 (dihydrogen cation, see references therein for more details), 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. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basis Set (chemistry)
In theoretical and computational chemistry, a basis set 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. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals , \psi_i\rangle are expanded within the basis set as a linear combination of the basis functions , \psi_i\rangle \approx \sum_\mu c_ , \mu\rangle, where the expansion coefficients c_ are given by c_ = \sum_\nu \langle \mu, \nu \rangle^ \langle \nu , \psi_i \rangle. The basis set can either be composed of atomic orbitals (yielding the linear combination of atomic orbitals approach), which is the usual choice within the quantum chemistry community; plane waves which are typically used within the solid state community, o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basis Set (chemistry)
In theoretical and computational chemistry, a basis set 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. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals , \psi_i\rangle are expanded within the basis set as a linear combination of the basis functions , \psi_i\rangle \approx \sum_\mu c_ , \mu\rangle, where the expansion coefficients c_ are given by c_ = \sum_\nu \langle \mu, \nu \rangle^ \langle \nu , \psi_i \rangle. The basis set can either be composed of atomic orbitals (yielding the linear combination of atomic orbitals approach), which is the usual choice within the quantum chemistry community; plane waves which are typically used within the solid state community, o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Valence Electron
In chemistry and physics, a valence electron is an electron in the outer shell 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, a shared pair forms with both atoms in the bond each contributing one valence electron. The presence of valence electrons can determine the element's chemical properties, such as its valence—whether it may bond with other elements and, if so, how readily and with how many. In this way, a given element's reactivity is highly dependent upon its electronic configuration. For a main-group element, a valence electron can exist only in the outermost electron shell; for a transition metal, a valence electron can also be in an inner shell. An atom with a closed shell of valence electrons (corresponding to a noble gas configuration) tends to be chemically inert. Atoms with one or two valence electrons more than a closed shell are highly reactive due to th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wavefunction
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system. The wave function is a complex-valued probability amplitude, and the probabilities for the possible results of measurements made on the system can be derived from it. The most common symbols for a wave function are the Greek letters and (lower-case and capital psi, respectively). The wave function is a function of the degrees of freedom corresponding to some maximal set of commuting observables. Once such a representation is chosen, the wave function can be derived from the quantum state. For a given system, the choice of which commuting degrees of freedom to use is not unique, and correspondingly the domain of the wave function is also not unique. For instance, it may be taken to be a function of all the position coordinates of the particles over position space, or the momenta of all the particles over momentum space; the two are related by a Fourie ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Core Electron
Core electrons are the electrons in an atom that are not valence electrons and do not participate in chemical bonding. The nucleus and the core electrons of an atom form the atomic core. Core electrons are tightly bound to the nucleus. Therefore, unlike valence electrons, core electrons play a secondary role in chemical bonding and reactions by screening the positive charge of the atomic nucleus from the valence electrons. The number of valence electrons of an element can be determined by the periodic table group of the element (see valence electron): *For main group elements, the number of valence electrons ranges from 1-8 electrons (''n''s and ''n''p orbitals). *For transition metals, the number of valence electrons ranges from 3-12 electrons (''n''s and (''n''−1)d orbitals). *For lanthanides and actinides, the number of valence electrons ranges from 3-16 electrons (''n''s, (''n''−2)f and (''n''−1)d orbitals). All other non-valence electrons for an atom of that element are co ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Adiabatic Process (quantum Mechanics)
The adiabatic theorem is a concept in quantum mechanics. Its original form, due to Max Born and Vladimir Fock (1928), was stated as follows: :''A physical system remains in its instantaneous eigenstate if a given perturbation is acting on it slowly enough and if there is a gap between the eigenvalue and the rest of the Hamiltonian's spectrum.'' In simpler terms, a quantum mechanical system subjected to gradually changing external conditions adapts its functional form, but when subjected to rapidly varying conditions there is insufficient time for the functional form to adapt, so the spatial probability density remains unchanged. Diabatic vs. adiabatic processes At some initial time t_0 a quantum-mechanical system has an energy given by the Hamiltonian \hat(t_0); the system is in an eigenstate of \hat(t_0) labelled \psi(x,t_0). Changing conditions modify the Hamiltonian in a continuous manner, resulting in a final Hamiltonian \hat(t_1) at some later time t_1. The system will e ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ground State
The ground state of a quantum-mechanical system is its stationary state of lowest energy; the energy of the ground state is known as the zero-point energy of the system. An excited state is any state with energy greater than the ground state. In quantum field theory, the ground state is usually called the vacuum state or the vacuum. If more than one ground state exists, they are said to be degenerate. Many systems have degenerate ground states. Degeneracy occurs whenever there exists a unitary operator that acts non-trivially on a ground state and commutes with the Hamiltonian of the system. According to the third law of thermodynamics, a system at absolute zero temperature exists in its ground state; thus, its entropy is determined by the degeneracy of the ground state. Many systems, such as a perfect crystal lattice, have a unique ground state and therefore have zero entropy at absolute zero. It is also possible for the highest excited state to have absolute zero te ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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.''Encyclopaedia of Physics'' (second Edition), R.G. Lerner, G.L. Trigg, VHC Publishers, 1991, ISBN (Verlagsgesellschaft) 3-527-26954-1 (VHC Inc.) 0-89573-752-3 More specifically, the equations of motion describe the behavior of a physical system as a set of mathematical functions in terms of dynamic variables. These variables are usually spatial coordinates and time, but may include momentum components. The most general choice are generalized coordinates which can be any convenient variables characteristic of the physical system.''Analytical Mechanics'', L.N. Hand, J.D. Finch, Cambridge University Press, 2008, The functions are defined in a Euclidean space in classical mechanics, but are replaced by curved spaces in relativity. If the dynamics of a system is known, the equations are the solutions for the differential equations describi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lagrangian Mechanics
In physics, Lagrangian mechanics is a formulation of classical mechanics founded on the stationary-action principle (also known as the principle of least action). It was introduced by the Italian-French mathematician and astronomer Joseph-Louis Lagrange in his 1788 work, '' Mécanique analytique''. Lagrangian mechanics describes a mechanical system as a pair (M,L) consisting of a configuration space M and a smooth function L within that space called a ''Lagrangian''. By convention, L = T - V, where T and V are the kinetic and potential energy of the system, respectively. The stationary action principle requires that the action functional of the system derived from L must remain at a stationary point (a maximum, minimum, or saddle) throughout the time evolution of the system. This constraint allows the calculation of the equations of motion of the system using Lagrange's equations. Introduction Suppose there exists a bead sliding around on a wire, or a swinging sim ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Born–Oppenheimer Approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons. Due to the larger relative mass of a nucleus compared to an electron, the coordinates of the nuclei in a system are approximated as fixed, while the coordinates of the electrons are dynamic. The approach is named after Max Born and J. Robert Oppenheimer who proposed it in 1927, in the early period of quantum mechanics. The approximation is widely used in quantum chemistry to speed up the computation of molecular wavefunctions and other properties for large molecules. There are cases where the assumption of separable motion no longer holds, which make the approximation lose validity (it is said to "break down"), but even the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
ICTP
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). It is located near the Miramare Park, about 10 kilometres from the city of Trieste, Italy. The centre was founded in 1964 by Pakistani Nobel Laureate Abdus Salam. ICTP is part of the Trieste System, a network of national and international scientific institutes in Trieste, promoted by the Italian physicist Paolo Budinich. Mission * Foster the growth of advanced studies and research in physical and mathematical sciences, especially in support of excellence in developing countries; * Develop high-level scientific programmes keeping in mind the needs of developing countries, and provide an international forum of scientific contact for scienti ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
_-_electron_orbitals.svg "Click for more on -> Core Electron")
