Similar to 第一原理計算

FEFF (software)

FreeFem++

Linear combination of atomic orbitals

N-body simulation

Particle-in-cell

Quantum ESPRESSO

Vienna Ab initio Simulation Package

Finite-difference time-domain method

Interatomic potential

Eigenmode expansion

Periodic boundary conditions

Slater determinant

Perturbation theory

First principle

Method of fundamental solutions

N-body problem

Direct simulation Monte Carlo

Computational electromagnetics

Hamiltonian Monte Carlo