A library of ultrasoft and PAW pseudopotentials
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Sep 16, 2022 - Shell
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density-functional-theory
Here are 9 public repositories matching this topic...
Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research of Catalonia (ICIQ) during September 2021.
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Oct 30, 2022 - Shell
Collection of ONCVPSP pseudopotentials for density-functional theory calculations
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Sep 6, 2021 - Shell
VASP structure relaxations bash and gnuplot scripts.
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Feb 1, 2023 - Shell
YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.
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Jul 9, 2016 - Shell
This repository contains several ground state Density Functional Theory (DFT) calculations within the framework of Quantum Espresso of various bi-layers of 2D Transition Metal Dichalcogenides as their potential use as nano energy generators along with their electronic structures and structural stability calculations.
density-functional-theory quantum-espresso first-principles-calculations transition-metal-dichalcogenides nanogenerators 2d-bilayers
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Sep 29, 2020 - Shell
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Apr 8, 2024 - Shell
deploying GPAW DFT software with docker & Alpine Linux
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Dec 28, 2024 - Shell
Inner-sphere polaron reorgnisation energy (Lambda) from a 4-point calculation; with Gaussian
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Jan 12, 2022 - Shell
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