This repo provides the structure files of LK99 and related materials reported in the literature. Hopefully, it will be useful to Computational Material Scientists
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Updated
Aug 14, 2023
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
Pseudopotential converter from upf to psp8
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
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
Computational Materials Science Tool Kit
The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).
Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"
A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic Ammonia Synthesis via Integrated Density Functional Theory and Microkinetic Modeling
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