brianz98 Goto Github PK

4c-dsrg-mrpt

a-fortran-electronic-structure-program

An optimised, parallelised applet that performs electronic structure calculations up to the completely renormalized CCSD(T) (CR-CCSD(T)) theory level.

blog

blog site under my personal website

brianz98.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

chem-536-final-project

chemnotes

chemp2-programming

davidson_solver

A modern Fortran implementation of Davidson's method of sparse matrix diagonalisation

eigenstate-thermolization

ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

forte

fortran-tensor-benchmarking

A simple script to benchmark, and hopefully illustrate good practices of tensor operations in Modern Fortran

hubbard-model

lightspeed

Lightspeed: An ultralight C++/Python library for electronic structure theory development

md-mcmc

Some notebooks to run simple molecular dynamics (MD) or Markov chain Monte Carlo (McMC) simulations.

modern-electronic-structure-with-modern-fortran

A coding tutorial for modern quantum chemistry, in modern Fortran

mphil_thesis_public

phd-notes

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pyscf

Python module for quantum chemistry

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

tight-binding

Illustrates the main features of the Su-Schrieffer-Heeger (SSH) model, the simplest topological material.

vmd_cube

A Python script for rendering cube files generated by Psi4

wicked

A Wick theorem kernel written in C++ and interfaced with Python