Similar to 第一原理経路積分分子動力学法

N-body simulation

Particle-in-cell

Quantum ESPRESSO

Vienna Ab initio Simulation Package

Ewald summation

Finite-difference time-domain method

Car–Parrinello method

Bond order potential

Interatomic potential

Kohn–Sham equations

Eigenmode expansion

Jellium

Time-dependent density functional theory

Periodic boundary conditions

First principle

Method of fundamental solutions

Direct simulation Monte Carlo

Computational electromagnetics

Hartree equations