GitHub

Calculating the equilibrium lattice constant of FCC Aluminum using Density Functional Theory with Quantum ESPRESSO.

This repository documents a first-principles study to determine the equilibrium lattice constant and equation of state for face-centered cubic (FCC) Aluminum. The project was executed using Density ...
Frontiers

Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science ...
Scientific Research Publishing

Electron Momentum Density and X-ray Structure Factors of Fcc-Copper ()

In this paper, we report the ground state properties i.e. electron momentum density and X-ray structure factors of fcc-copper are presented. The Am 241 Compton spectrometer, which uses 59.54 keV gamma ...
Scientific Research Publishing

C. Lee, W. Yang and R. G. Parr, “Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density,” Physical Review B, Vol. 37, No. 2 ...

ABSTRACT: In this paper, we report the ground state properties i.e. electron momentum density and X-ray structure factors of fcc-copper are presented. The Am241 Compton spectrometer, which uses 59.54 ...