computational-physics-guide

Installation
SKILL.md

Computational Physics Guide

Apply computational methods to physics research, including molecular dynamics, Monte Carlo simulations, quantum computing, and numerical methods for solving physical systems.

Computational Methods Overview

Method Application Scale Key Software
Molecular Dynamics (MD) Atomic-scale dynamics, materials Atoms-molecules LAMMPS, GROMACS, NAMD
Density Functional Theory (DFT) Electronic structure, quantum chemistry Electrons VASP, Gaussian, Quantum ESPRESSO
Monte Carlo (MC) Statistical mechanics, phase transitions Configurable Custom, CASINO
Finite Element Method (FEM) Continuum mechanics, electrostatics Macroscopic COMSOL, FEniCS, Abaqus
Finite Difference (FDTD) Electrodynamics, wave propagation Macroscopic Meep, Lumerical
N-body Simulation Gravitational dynamics, plasma Stars/particles GADGET, REBOUND
Lattice QCD Quantum chromodynamics Subatomic MILC, openQCD

Molecular Dynamics

Basic MD Algorithm

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First Seen
Mar 10, 2026