User-friendly open-source software to design and solve tight-binding models, addressing electronic properties, topology, interactions, non-collinear magnetism, and unconventional superconductivity, among others.
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
BinPo: A code for electronic properties of 2D electron systems
Python module of Hartree-Fock and configuration interaction with visualization
Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes
A Python package for first-principles calculations of spin-orbit coupling (SOC) matrix elements and SOC contribution to zero-field splitting tensors
Systematic DFT study of electronic properties in Group-VI transition metal dichalcogenides (TMDs) using GPAW. Includes band structure calculations, density of states analysis, and orbital projections for 1H, 1T, and 1T' phases. Course project for Computational Materials Science II at University of Crete.
Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO
Jupyter notebook for analyzing VASP data, including Wannier90 calculations and Bands4VASP visualizations.
User interface to compute electronic properties of transition metal atoms in a many-body framework
Codes used to generate the data and Figures of "Competition between Spinmerism and Spin-orbit for a d2 Metal Ion in An Open-Shell Ligand Field"
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