computative / block
☆9Updated last year
Alternatives and similar repositories for block:
Users that are interested in block are comparing it to the libraries listed below
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆60Updated this week
- interacting Dynamic Electrons Approach☆27Updated 6 months ago
- A playground for Wannier functions☆36Updated last month
- Open source stochastic quantum chemistry☆74Updated last month
- Libint2 interface to Julia☆13Updated 4 years ago
- ☆38Updated 2 months ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆29Updated 8 months ago
- A simple Hartree-Fock implementation in Julia☆13Updated 5 years ago
- ☆11Updated 5 months ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆44Updated last year
- Hartree-Fock Python☆17Updated 2 years ago
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 2 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- A research-grade quantum chemistry program written in Julia☆64Updated 3 years ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆16Updated 4 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 5 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 8 months ago
- Plane wave density functional theory using Julia programming language☆116Updated 3 weeks ago
- Material of the seminar "Julia for Materials Modelling"☆30Updated last year
- Brillouin zones and paths for dispersion calculations in Julia.☆51Updated last week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 8 months ago
- python module for performing blocking analysis on data containing serial correlations☆40Updated 11 months ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆20Updated 4 years ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆14Updated 7 months ago
- ☆47Updated last month
- ☆50Updated 3 weeks ago
- A mathematical look on density-functional theory and DFTK☆35Updated 3 years ago
- NIST Interatomic Potential Repository property calculation tools☆11Updated 5 months ago
- adcc: Seamlessly connect your program to ADC☆33Updated this week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 7 months ago