pyscf / dftd3Links
DFT-D3 interface
☆12Updated 2 years ago
Alternatives and similar repositories for dftd3
Users that are interested in dftd3 are comparing it to the libraries listed below
Sorting:
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 months ago
- DMRG and DMRGSCF☆14Updated last year
- Molecular and crystal electromagnetic properties☆21Updated 6 months ago
- Generate isosurface from density data☆14Updated 6 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated 10 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Embedding module for VASP and tools for its use.☆10Updated 9 months ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆22Updated 2 weeks ago
- A general parser for VASP☆15Updated last week
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- ☆21Updated 11 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Updated 3 years ago
- Pythonic electronic structure theory.☆21Updated last week
- Tutorial files for alamode☆13Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated last week
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 9 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆13Updated last month
- ☆22Updated 2 years ago
- D3Q + thermal2☆26Updated 2 weeks ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated last year