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Metric based on the arctangents of the logderivatives for evaluating scattering properties of pseudopotentials

Journal Article · · Computer Physics Communications

Not Available

Sponsoring Organization:
USDOE Office of Science (SC), Workforce Development for Teachers and Scientists (WDTS)
OSTI ID:
1693589
Journal Information:
Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 247; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
Netherlands
Language:
English

References (19)

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions journal April 2001
Pseudopotentials for high-throughput DFT calculations journal January 2014
ABINIT: First-principles approach to material and nanosystem properties journal December 2009
Optimization algorithm for the generation of ONCV pseudopotentials journal November 2015
Automated generation of highly accurate, efficient and transferable pseudopotentials journal November 2015
Force-based optimization of pseudopotentials for non-equilibrium configurations journal April 2016
Evolutionary optimization of PAW data-sets for accurate high pressure simulations journal October 2017
Precision and efficiency in solid-state pseudopotential calculations journal December 2018
The Compressibility of Media under Extreme Pressures journal September 1944
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals journal October 2013
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Optimized norm-conserving Vanderbilt pseudopotentials journal August 2013
Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa journal August 2010
Norm-Conserving Pseudopotentials journal November 1979
Reproducibility in density functional theory calculations of solids journal March 2016

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