Tools & Software I Use
I use a mix of computational programs, post-processing tools, and visualization software to study nanoscale systems.
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DFT Packages
Gaussian, PySCF, DMol3, Psi4, Octopus
Used for non-periodic systems, structural optimization, spin-resolved properties, wavefunction analysis, optical and excitonic properties in low-dimensional materials. -
Periodic Structure Simulations
VASP, Quantum ESPRESSO
Adopted for studying periodic structures and their non-collinear spin texture. -
Quantum Transport Simulations
TranSIESTA, NEGF formalism
Used to investigate charge/spin transport in nanoelectronic and spintronic devices, modeling current–voltage characteristics under quantum coherent conditions. -
Visualization & Data Analysis
GaussView, Multiwfn, VESTA, Pymatgen, GaussSum
For visualizing molecular orbitals, DOS, spin density, charge density, and crystal structures. -
Programming & Scripting
Python (NumPy, SciPy, Matplotlib, ASE), Julia, Mathematica/MATLAB
Used for data extraction, plotting, analytical solutions, and scripting parameter sweeps. -
Other tools I find useful for my future works
KWANT: For quantum transport calculations with tight-binding approach
VAMPIRE: For atomistic spin dynamics with Landau-Lifshitz-Gilbert and Metropolis (MC) algorithms.