OpenMX

First-principles electronic structure package based on density functional theory, norm-conserving pseudopotentials and optimized pseudo-atomic basis functions

Electronic structure (solid state physics)GPL-3.0

Overview

OpenMX (Open source package for Material eXplorer) is an open-source software package for first-principles electronic structure calculations of materials based on density functional theory (DFT), norm-conserving pseudopotentials, and optimized pseudo-atomic basis functions.

Typical use cases

Compute electronic and atomic structures of molecules, solids, surfaces and interfaces from first principles
Analyze magnetism, transport, core-level excitations and other properties from first principles

Quick Start

📖 Documentation

Richness

This software is listed by hand without repository data, so its docs / examples / tests are not assessed automatically. See the official website.

Information

Primary language: —
License: GPL-3.0
Provider: Listed by hand (no repository data)
DOI: 10.1103/PhysRevB.67.155108
Documentation: https://www.openmx-square.org/

Citation

T. Ozaki, Phys. Rev. B 67, 155108 (2003) (general reference; the manual lists the papers to cite for each functionality).

DOI: 10.1103/PhysRevB.67.155108

Contact / Contribution

No contact information registered.