Similar to 分子物理学

Direct simulation Monte Carlo

FEFF (software)

FreeFem++

Linear combination of atomic orbitals

N-body simulation

Particle-in-cell

Quantum ESPRESSO

Vienna Ab initio Simulation Package

Ewald summation

Car–Parrinello method

Bond order potential

Interatomic potential

Kohn–Sham equations

Eigenmode expansion

Time-dependent density functional theory

Periodic boundary conditions

Slater determinant

Perturbation theory

First principle

Method of fundamental solutions