lcao

Here are 5 public repositories matching this topic...

sblisesivdin / gpaw-tools

gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations

gui dft scripts-collection paw lcao gpaw

Updated Feb 4, 2026
Python

LaurentNevou / Q_band_ZB

Star

Computes the electronic band structure of Zinc Blende semiconductor

band-structure tight-binding band band-diagram epm semiconductor schrodinger electronic-structure photonics pseudopotentials schroedinger optoelectronics zinc-blende lcao kp dkk 8-bands luttinger sp3s

Updated Jan 4, 2022
MATLAB

tildekara / Band_structure_of_graphene

Star

Quantum methods of solid state physics program showing band structure od 2-dimentional carbon crystal - graphene. It's calculated using method of tight binding (TB).

tight-binding graphene bandstructure lcao

Updated Mar 25, 2020
Jupyter Notebook

dzik143 / hfr-f77

Star

[ARCHIVE/2008] Hartree-Fock-Roothan method (F77)

public-domain quantum-chemistry quantum-chemistry-programs gto hartree-fock fortran77 lcao gaussian-orbitals molecular-integrals

Updated Oct 26, 2020
Fortran

dzik143 / hfr-cpp

Star

[ARCHIVE/2009] Hartree-Fock-Roothan (C++)

cplusplus quantum-chemistry gto hartree-fock lcao gaussian-orbitals contracted-gto molecular-integrals

Updated Oct 26, 2020
C++

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