Chapter 22: Preparing an Excited-State Materials Application for Exascale

Derek Vigil-Fowler; Jack Deslippe; Felipe da Jornada; Taylor Barnes; Thorsten Kurth; Steven Louie

Chapter 22: Preparing an Excited-State Materials Application for Exascale

Derek Vigil-Fowler, Jack Deslippe, Felipe da Jornada, Taylor Barnes, Thorsten Kurth, Steven Louie

Computational Science

Lawrence Berkeley National Laboratory

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Abstract

Many important properties of materials can be ascertained through a description of their electronic-structure -- a description of the quantum orbitals available to electrons in the system (in analogy with the 1S, 2S, 2P, etc. orbitals in atoms) and transition probabilities among the orbitals in the presence of an external perturbation (e.g., shining light on the material).

Original language	American English
Title of host publication	Exascale Scientific Applications: Scalability and Performance Portability
Subtitle of host publication	Chapman & Hall/CRC Computational Science Series
Editors	T. P. Straatsma, K. B. Antypas, T. J. Williams
Pages	481-506
State	Published - 2017

NREL Publication Number

NREL/CH-2C00-72392

Keywords

electronic structure
quantum orbitals
transition

Access to Document

https://www.taylorfrancis.com/books/e/9781351999243/chapters/10.1201%2Fb21930-22

Cite this

Vigil-Fowler, D., Deslippe, J., da Jornada, F., Barnes, T., Kurth, T., & Louie, S. (2017). Chapter 22: Preparing an Excited-State Materials Application for Exascale. In T. P. Straatsma, K. B. Antypas, & T. J. Williams (Eds.), Exascale Scientific Applications: Scalability and Performance Portability: Chapman & Hall/CRC Computational Science Series (pp. 481-506) https://www.taylorfrancis.com/books/e/9781351999243/chapters/10.1201%2Fb21930-22

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title = "Chapter 22: Preparing an Excited-State Materials Application for Exascale",

abstract = "Many important properties of materials can be ascertained through a description of their electronic-structure -- a description of the quantum orbitals available to electrons in the system (in analogy with the 1S, 2S, 2P, etc. orbitals in atoms) and transition probabilities among the orbitals in the presence of an external perturbation (e.g., shining light on the material).",

keywords = "electronic structure, quantum orbitals, transition",

author = "Derek Vigil-Fowler and Jack Deslippe and {da Jornada}, Felipe and Taylor Barnes and Thorsten Kurth and Steven Louie",

year = "2017",

language = "American English",

pages = "481--506",

editor = "Straatsma, {T. P.} and Antypas, {K. B.} and Williams, {T. J.}",

booktitle = "Exascale Scientific Applications: Scalability and Performance Portability",

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Vigil-Fowler, D, Deslippe, J, da Jornada, F, Barnes, T, Kurth, T & Louie, S 2017, Chapter 22: Preparing an Excited-State Materials Application for Exascale. in TP Straatsma, KB Antypas & TJ Williams (eds), Exascale Scientific Applications: Scalability and Performance Portability: Chapman & Hall/CRC Computational Science Series. pp. 481-506. <https://www.taylorfrancis.com/books/e/9781351999243/chapters/10.1201%2Fb21930-22>

Chapter 22: Preparing an Excited-State Materials Application for Exascale. / Vigil-Fowler, Derek; Deslippe, Jack; da Jornada, Felipe et al.
Exascale Scientific Applications: Scalability and Performance Portability: Chapman & Hall/CRC Computational Science Series. ed. / T. P. Straatsma; K. B. Antypas; T. J. Williams. 2017. p. 481-506.

Research output: Chapter in Book/Report/Conference proceeding › Chapter

TY - CHAP

T1 - Chapter 22: Preparing an Excited-State Materials Application for Exascale

AU - Vigil-Fowler, Derek

AU - Deslippe, Jack

AU - da Jornada, Felipe

AU - Barnes, Taylor

AU - Kurth, Thorsten

AU - Louie, Steven

PY - 2017

Y1 - 2017

N2 - Many important properties of materials can be ascertained through a description of their electronic-structure -- a description of the quantum orbitals available to electrons in the system (in analogy with the 1S, 2S, 2P, etc. orbitals in atoms) and transition probabilities among the orbitals in the presence of an external perturbation (e.g., shining light on the material).

AB - Many important properties of materials can be ascertained through a description of their electronic-structure -- a description of the quantum orbitals available to electrons in the system (in analogy with the 1S, 2S, 2P, etc. orbitals in atoms) and transition probabilities among the orbitals in the presence of an external perturbation (e.g., shining light on the material).

KW - electronic structure

KW - quantum orbitals

KW - transition

M3 - Chapter

SP - 481

EP - 506

BT - Exascale Scientific Applications: Scalability and Performance Portability

A2 - Straatsma, T. P.

A2 - Antypas, K. B.

A2 - Williams, T. J.

ER -

Chapter 22: Preparing an Excited-State Materials Application for Exascale

Abstract

NREL Publication Number

Keywords

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