Pinned Repositories
automated_qmc_workflows
Depository of scripts used for automated Quantum Monte Carlo calculations
CASINO-python
Automatization scripts for CASINO using python
heisenberg_mapper
Simple extension of the HeisenbergMapper module in pymatgen that allows any nearest neighbors
li-batteries
mae_density
Calculates magnetic anisotropy energy (MAE) density
OpenAtom-1
Scalable Car-Parrinello MD in Charm++
qmc-dft-python
Educational code for Density Functional Theory and Quantum Monte Carlo with Python
qmcpack
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
scalapack_examples_cpp
Simple scalapack example routines written in C++
spinwave
Linear spinwave calculator for spin collinear systems
kayahans's Repositories
kayahans/qmc-dft-python
Educational code for Density Functional Theory and Quantum Monte Carlo with Python
kayahans/scalapack_examples_cpp
Simple scalapack example routines written in C++
kayahans/automated_qmc_workflows
Depository of scripts used for automated Quantum Monte Carlo calculations
kayahans/li-batteries
kayahans/mae_density
Calculates magnetic anisotropy energy (MAE) density
kayahans/qmcpack
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
kayahans/CASINO-python
Automatization scripts for CASINO using python
kayahans/heisenberg_mapper
Simple extension of the HeisenbergMapper module in pymatgen that allows any nearest neighbors
kayahans/ml_andrew_ng
Machine learning assignments in Andrew Ng's course in Coursera
kayahans/myScripts
Script library mainly about chemical physics.
kayahans/OpenAtom-1
Scalable Car-Parrinello MD in Charm++
kayahans/spinwave
Linear spinwave calculator for spin collinear systems
kayahans/jarvis_leaderboard
This project provides benchmark-performances of various methods for scientific applications using the datasets available in JARVIS-Tools databases.
kayahans/nexus_training
Collection of training material for Nexus development and use
kayahans/ocp
https://opencatalystproject.org/
kayahans/pyqmc
Python library for real space quantum Monte Carlo
kayahans/pyscf
Python module for quantum chemistry
kayahans/quacc_ks
Quacc is a flexible and extensible platform for high-throughput computational materials science and quantum chemistry.