Similar to 量子モンテカルロ法

Electronic band structure

Band diagram

Fermi energy

Linear combination of atomic orbitals

Quantum ESPRESSO

Vienna Ab initio Simulation Package

Koopmans' theorem

Kohn–Sham equations

Electronic correlation

Fragment molecular orbital

Post–Hartree–Fock

Møller–Plesset perturbation theory

Random phase approximation

List of quantum chemistry and solid-state physics software

Roothaan equations

Ewald summation

Jellium

Hartree equation

Madelung constant