"In physics, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei."
The study of how electrons are distributed within molecules and how this distribution affects the behavior and properties of molecules.
Atomic orbitals: The fundamental building blocks of electronic structure theory, in which electrons are modeled as occupying discrete energy levels around the nucleus.
Wave functions: Mathematical models used to describe the probability distribution of electrons in a given atomic or molecular system.
Schrödinger equation: The central equation of quantum mechanics, used to determine the wave functions and corresponding energies of electrons in a given system.
Born-Oppenheimer approximation: An approximation that allows the separation of the electronic and nuclear motion in a molecule, simplifying the calculation of molecular properties.
Molecular orbitals: Wave functions that describe the probability distribution of electrons in a molecule, formed from linear combinations of atomic orbitals.
Basis sets: A set of functions used to express the wave functions of electrons in terms of a linear combination of simpler functions.
Hartree-Fock theory: A method for calculating the electronic structure of molecules based on the wave functions of the individual electrons.
Density functional theory (DFT): A method for calculating the electronic structure of molecules that uses the electron density rather than the wave function as the fundamental variable.
Hartree-Fock and beyond: Methods that go beyond Hartree-Fock theory, including post-Hartree-Fock methods such as Møller-Plesset perturbation theory and coupled cluster methods.
Molecular properties: Properties of molecules that can be calculated from the electronic structure, such as dipole moment, energy, and geometry.
Molecular dynamics: Simulations of molecular motion based on the electronic structure of the molecule.
Electronic structure of materials: The application of electronic structure theory to the study of solids, surfaces, and interfaces.
Hartree-Fock theory: This is a type of electronic structure theory that assumes that each electron is independent of the other electrons in the system. It uses self-consistent field methods to solve the electronic wave function.
Density functional theory: This is a type of electronic structure theory that uses the density of electrons as the fundamental variable. It is a highly efficient method for calculating the properties of large systems.
The configuration interaction method: This is a type of electronic structure theory that uses a linear combination of many electron configurations to calculate the wave function. It is a very accurate method, but it can be computationally expensive.
Coupled cluster methods: This is a type of electronic structure theory that uses a cluster expansion of the wave function to calculate the electronic energy. It is a highly accurate method and can be used to predict many properties of molecules.
Many-body perturbation theory: This is a type of electronic structure theory that uses perturbation theory to calculate the electronic energy. It is a highly accurate method but can be computationally expensive.
Quantum Monte Carlo: This is a type of electronic structure theory that uses Monte Carlo simulations to sample the wave function. It is a highly accurate method but can be computationally intensive.
Semi-empirical methods: This is a type of electronic structure theory that uses empirical parameters to calculate the electronic energy. It is a less accurate method but can be faster and less computationally intensive.
Tight binding method: This is a type of electronic structure theory that uses a simple wave function to describe the electronic structure. It is often used to study the electronic properties of solids.
GW approximation: This is a type of electronic structure theory that uses perturbation theory to calculate the electronic energies and wave function. It is highly accurate but computationally intensive.
Orbital-free density functional theory: This is a type of density functional theory that uses the electron density to determine the electronic energy without explicit consideration of the wave function. It is computationally efficient and can be used to study large systems.
"The term encompasses both the wave functions of the electrons and the energies associated with them."
"Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem."
"Electronic structure problems arise from the Born–Oppenheimer approximation."
"Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system."
"Except for a small number of simple problems such as hydrogen-like atoms, the solution of electronic structure problems requires modern computers."
"Electronic structure problems are routinely solved with quantum chemistry computer programs."
"Electronic structure calculations rank among the most computationally intensive tasks in all scientific calculations."
"Quantum chemistry calculations take up significant shares on many scientific supercomputer facilities."
"A number of methods to obtain electronic structures exist."
"The term encompasses both the wave functions of the electrons and the energies associated with them."
"Electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei."
"Electronic structure is a concept in physics."
"The solution of electronic structure problems requires modern computers."
"Electronic structure problems arise from the Born–Oppenheimer approximation."
"Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system."
"Except for a small number of simple problems such as hydrogen-like atoms, the solution of electronic structure problems requires modern computers."
"Quantum chemistry calculations rank among the most computationally intensive tasks in all scientific calculations."
"Quantum chemistry calculations take up significant shares on many scientific supercomputer facilities."
"A number of methods to obtain electronic structures exist, and their applicability varies from case to case."