scalable molecular simulation
ORCA .out, GPAW .txt parser and many more
Interfaces for atomistic simulation codes and workflows
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
deploying GPAW DFT software with docker & Alpine Linux
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.
Dedication to Computational Materials Science II using DFT with GPAW and ASE. From Kohn-Sham to band formation to electronic and phononic band formation, phase transitions, surface phenomena, and mechanical properties of crystal solids.
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