General Relativistic Atomic Structure Package
Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-MCPDFT).
Modular Python Code for Multiconfigurational Non-Equilibrium Green's Function Methodologies
MQM2019 Poster
Bibliography of works by computational chemist Professor Peter J. Knowles (Cardiff University), covering quantum chemistry, electron correlation, and Molpro-related publications.
A framework for developing plane wave-based electron correlation methods and workflows
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