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Top 13 density-functional-theory open source projects

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
thermo pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Collection of ONCVPSP pseudopotentials for density-functional theory calculations
Plane wave density functional theory using Julia programming language
1-13 of 13 density-functional-theory projects