electron-correlation

Here are 4 public repositories matching this topic...

compas / grasp

General Relativistic Atomic Structure Package

fortran quantum-chemistry hartree-fock atomic-physics dirac electron-correlation relativistic-physics

Updated Nov 4, 2024
Fortran

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).

quantum-mechanics negf molecular-junction charge-transport electron-correlation

Updated Jun 26, 2024
Fortran

bangconghuynh / mqm2019poster

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MQM2019 Poster

quantum-chemistry symmetry hartree-fock symmetry-breaking self-consistent-field polytopes transition-metal electron-correlation jahn-teller-distortion noci

Updated Jun 28, 2019
TeX

HoyLab-Rowan / pyRUQT

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Modular Python Code for Multiconfigurational Non-Equilibrium Green's Function Methodologies

quantum-chemistry negf greens-functions electron-transport charge-transport electron-correlation nanoelectronics molecular-electronics mc-pdft negf-dft molcas

Updated Nov 7, 2024
Python

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