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Title: Assessing the standard Molybdenum projector augmented wave VASP potentials

Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia’s capabilities to support engineering sciences. This capability is based on augmenting experimental data with information gained from computational investigations, especially in those parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A key part of the success of the Sandia approach is the fundamental science work supporting the computational capability. Not only does this work enhance the capability to perform highly accurate calculations but it also provides crucial insight into the limitations of the computational tools, providing high confidence in the results even where results cannot be, or have not yet been, validated by experimental data. This report concerns the key ingredient of projector augmented-wave (PAW) potentials for use in pseudo-potential computational codes. Using the tools discussed in SAND2012-7389 we assess the standard Vienna Ab-initio Simulation Package (VASP) PAWs for Molybdenum.
Authors:
 [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Multi-Scale Science
Publication Date:
OSTI Identifier:
1326033
Report Number(s):
SAND2014--15971
532920
DOE Contract Number:
AC04-94AL85000
Resource Type:
Technical Report
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA). Advanced Simulation and Computing (ASC) Program
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING