Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
☆86Jan 2, 2025Updated last year
Alternatives and similar repositories for dftatom
Users that are interested in dftatom are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A minimalistic atomic Density Functional Theory (DFT) code☆150Updated this week
- Finite Element Solvers for Atomic Structure Calculations☆13Apr 10, 2026Updated 6 months ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆20Updated this week
- Numerical integration grid for molecules.☆52Aug 17, 2026Updated 2 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Reusable DFT Grids for the Masses☆21Oct 12, 2026Updated 2 weeks ago
- A poor man's density functional theory program☆14May 18, 2026Updated 5 months ago
- ☆20Apr 30, 2026Updated 6 months ago
- ☆40Jul 20, 2019Updated 7 years ago
- Library first implementation of the D3 dispersion correction☆88Updated this week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 11 months ago
- Polymorphic container object for Fortran☆17Dec 25, 2015Updated 10 years ago
- Plane wave density functional theory using Julia programming language☆122Oct 4, 2026Updated 3 weeks ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A c++ program for high-precision atomic structure calculations of one and two valence systems. Uses Hartree-Fock + correlation potential …☆30Updated this week
- 1D density functional theory code in Python☆141Jun 30, 2023Updated 3 years ago
- Fast, hackable neural-network force fields and molecular dynamics in JAX.☆47Updated this week
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆21Jul 18, 2020Updated 6 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Oct 1, 2026Updated 3 weeks ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆31Dec 31, 2025Updated 9 months ago
- DFTB+ general package for performing fast atomistic simulations☆440Oct 22, 2026Updated last week
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 5 months ago
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Sep 29, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆125Mar 13, 2022Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Augmented Plane Waves (both APW and LAPW), band structure computation☆14Dec 31, 2025Updated 9 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- DFT-FE: Real-space DFT calculations using Finite Elements☆161Oct 23, 2026Updated last week
- Tutorial material for hands-on sessions (work in progress)☆26Jun 12, 2021Updated 5 years ago
- Compute neighbor lists for atomistic systems☆88Oct 22, 2026Updated last week
- Hartree Fock solver☆26Apr 1, 2018Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆24Updated this week
- Library for Green’s function based electronic structure theory calculations☆29Apr 16, 2026Updated 6 months ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 10 months ago
- Differentiable generalized eigensolver in JAX. Extracted from PYSCFAD implementation.☆28Jun 5, 2026Updated 4 months ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 9 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆104Feb 16, 2025Updated last year
- Density-functional toolkit☆544Updated this week