RealSpace MultipleScattering Theory and Its Applications at Exascale
Abstract
In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a manyelectron system is reduced to a oneelectron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential, also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the manyelectron system. Even though the exact functional form of the exchangecorrelation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involvemore »
 Authors:

 ORNL
 Pittsburgh Supercomputing Center
 Publication Date:
 Research Org.:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 1430623
 DOE Contract Number:
 AC0500OR22725
 Resource Type:
 Book
 Country of Publication:
 United States
 Language:
 English
Citation Formats
Eisenbach, Markus, and Wang, Yang. RealSpace MultipleScattering Theory and Its Applications at Exascale. United States: N. p., 2017.
Web.
Eisenbach, Markus, & Wang, Yang. RealSpace MultipleScattering Theory and Its Applications at Exascale. United States.
Eisenbach, Markus, and Wang, Yang. 2017.
"RealSpace MultipleScattering Theory and Its Applications at Exascale". United States.
@article{osti_1430623,
title = {RealSpace MultipleScattering Theory and Its Applications at Exascale},
author = {Eisenbach, Markus and Wang, Yang},
abstractNote = {In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a manyelectron system is reduced to a oneelectron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential, also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the manyelectron system. Even though the exact functional form of the exchangecorrelation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a selfconsistent process that iterates between two computational tasks: (1) solving an oneelectron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This selfconsistent process proceeds until a convergence criteria is reached.},
doi = {},
url = {https://www.osti.gov/biblio/1430623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {11}
}