Repositories list

• DMD_development

  Public
  Density matrix dynamics based on JDFTx

  C++

  •1•1•0•0•Updated Feb 16, 2026Feb 16, 2026

• single-nuclear-spin-in-hBN-2025

  Public
  Data example of defect calculations for the work: Single nuclear spin detection and control in a van der Waals material

  0•0•0•0•Updated Jan 22, 2026Jan 22, 2026

• ML-FPTB-Non-Adiabadic-Dynamics

  Public
  Machine Learning First Principles Tight Binting Non-Adiabadic Dynamics

  C++

  •0•0•0•0•Updated Nov 17, 2025Nov 17, 2025

• ExcPhCoupl

  Public
  Package for exciton phonon calculation at finite Q

  Python

  •

  MIT License

  •1•0•0•0•Updated Jul 14, 2025Jul 14, 2025

• FP-CPGE

  Public
  Circular Photogalvanic Effect from first-principles

  Python

  •0•0•0•0•Updated Jun 25, 2025Jun 25, 2025

• NonRad-ISC

  Public
  This code computes the nonradiative recombination at defect centers from first-principles

  first-principlesrecombinationnonradiative

  Python

  •3•5•1•0•Updated Jun 7, 2025Jun 7, 2025

• data_magnon_phonon_coupling

  Public
  Data for generating the figures in paper https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.104431

  Python

  •0•1•0•0•Updated Apr 4, 2025Apr 4, 2025

• denmat_dynm_development

  Public
  Density matrix dynamics based on JDFTx

  C++

  •1•2•1•0•Updated Feb 9, 2025Feb 9, 2025

• PL-lineshape-code

  Public
  First principles photoluminescence code repository

  first-principlesphotoluminescence

  Python

  •3•2•1•0•Updated Dec 17, 2024Dec 17, 2024

• 2024-BiFeO3-Data

  Public
  1•0•0•0•Updated Jun 28, 2024Jun 28, 2024

• random-walk-polaron-mobility

  Public
  Random walk simulation of polaron hopping via kinetic monte carlo sampling

  monte-carlofirst-principlesrandom-walk+ 1polaron

  C++

  •0•1•0•0•Updated Jun 26, 2024Jun 26, 2024

• Tutorials

  Public
  General assortment of useful tutorials for first-principles calculations

  first-principlestutorials

  Python

  •1•4•0•0•Updated May 12, 2024May 12, 2024

• Data-NC-spin-2023

  Public
  this is the data set for Nature Communication paper in 2023

  1•0•0•0•Updated Oct 10, 2023Oct 10, 2023

• zfs-code

  Public
  Zero Field Splitting Code Repository

  first-principleszero-field-splitting

  Fortran

  •1•1•0•0•Updated Aug 30, 2023Aug 30, 2023