This repo provides the structure files of LK99 and related materials reported in the literature. Hopefully, it will be useful to Computational Material Scientists

Welcome to my Quantum Information and Condensed Matter Notes repository! This collection of LaTeX notes encompasses a wide range of topics, including Quantum Information and Quantum Field Theory with applications to Condensed Matter Physics, and other Mathematical Topics

Density Functional Theory Code for a polymer film + colloids

A set of four quantum espresso simulation configurations to solve for various material/chemical properties.

Pseudopotential converter from upf to psp8

Bayesian correction to DFT energetics for CO oxidation microkinetics

If you want to shift the whole lattice system into any direction or want to put the complex molecule into the defined crystal box without distorting the system ( defined in terms of lattice parameters a,b,c) for any Density Functional theory (DFT) calculation or want to make slab by providing defined vacuum then this will be very useful. This pr…

Siam Quantum: a compact open-source quantum simulation program

Post-processing scripts for VASP output files, with focus on gnuplot formats

Machine-learned XC functionals developed by the Voss group

Homework files & data for Computational Materials Sciences (MSE 5720).

Density functional theory (DFT) and self-consistent field theory (SCFT) simulation of diblock copolymers

Similarity Assessment of Raman Arrays -- Quatitative matching scores between experimental and DFT Raman spectra using the WCCA metric

A python implementation of the Fundamental Measure Theory for hard-sphere mixture in classical Density Functional Theory

Density functional theory (DFT)-based Genetic algorithm (GA) code for structural optimization of supported nanoparticle model in a queueing system

Julia wrapper for libxc

JDFTx: software for joint density functional theory

Catalyst Library for Material Discovery Studies, including Transition Metal and Transition Metal Derivatives. Materials are compiled from online open-source databases, as well as own calculations. A GUI is included for convenient input file generation. Please expect this to be updated regularly.

The Dark Matter Ab initio maGnon/phonon Interaction Calculator (DarkMAGIC) is a python package for computing DM interaction rates with collective excitations based on ab initio calculations of material properties.