Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
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Updated
Aug 18, 2024 - Python
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Solid state detector field and charge drift simulation in Julia
The source of the votca-csg and xtp packages
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
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
Work in progress
Numerical algorithms to study spectral properties of numerically exact stationary and moving polarobreathers
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-PDFT).
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