Development of QMCPACK for exascale scientific computing

Anouar Benali; David M. Ceperley; Eduardo D‘Azevedo; Mark Dewing; Paul R.C. Kent; Jeongnim Kim; Jaron T. Krogel; Ying Wai Li; Ye Luo; Tyler McDaniel; Miguel A. Morales; Amrita Mathuriya; Luke Shulenburger; Norm M. Tubman

doi:10.1201/b21930

Development of QMCPACK for exascale scientific computing

Anouar Benali, David M. Ceperley, Eduardo D‘Azevedo, Mark Dewing, Paul R.C. Kent, Jeongnim Kim, Jaron T. Krogel, Ying Wai Li, Ye Luo, Tyler McDaniel, Miguel A. Morales, Amrita Mathuriya, Luke Shulenburger, Norm M. Tubman

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

QMCPACK is an open source code for performing electronic structure calculations using quantum Monte Carlo (QMC) techniques [1-3]. Why are electronic structure computations important? The electronic structure describes the behavior of the electrons in a material, and consequently, underlies many scientific disciplines such as condensed matter physics, materials science, biophysics, chemistry, and astrophysics. In electronic structure calculations, one solves the equations of quantum mechanics to determine the electronic structure for a set of atoms. In principle, all the properties of the system, whether gas, solid, or molecular, can be determined from this solution. The underlying physics and chemistry can therefore be elucidated and routes to improving desired properties be identified.

Original language	English
Title of host publication	Exascale Scientific Applications
Subtitle of host publication	Scalability and Performance Portability
Publisher	CRC Press
Pages	461-480
Number of pages	20
ISBN (Electronic)	9781351999243
ISBN (Print)	9781138197541
DOIs	https://doi.org/10.1201/b21930
State	Published - Jan 1 2017

Access to Document

10.1201/b21930

Cite this

Benali, A., Ceperley, D. M., D‘Azevedo, E., Dewing, M., Kent, P. R. C., Kim, J., Krogel, J. T., Wai Li, Y., Luo, Y., McDaniel, T., Morales, M. A., Mathuriya, A., Shulenburger, L., & Tubman, N. M. (2017). Development of QMCPACK for exascale scientific computing. In Exascale Scientific Applications: Scalability and Performance Portability (pp. 461-480). CRC Press. https://doi.org/10.1201/b21930

@inbook{1c4a483f453241a1925acdd2d48bf52f,

title = "Development of QMCPACK for exascale scientific computing",

abstract = "QMCPACK is an open source code for performing electronic structure calculations using quantum Monte Carlo (QMC) techniques [1-3]. Why are electronic structure computations important? The electronic structure describes the behavior of the electrons in a material, and consequently, underlies many scientific disciplines such as condensed matter physics, materials science, biophysics, chemistry, and astrophysics. In electronic structure calculations, one solves the equations of quantum mechanics to determine the electronic structure for a set of atoms. In principle, all the properties of the system, whether gas, solid, or molecular, can be determined from this solution. The underlying physics and chemistry can therefore be elucidated and routes to improving desired properties be identified.",

author = "Anouar Benali and Ceperley, {David M.} and Eduardo D{\textquoteleft}Azevedo and Mark Dewing and Kent, {Paul R.C.} and Jeongnim Kim and Krogel, {Jaron T.} and {Wai Li}, Ying and Ye Luo and Tyler McDaniel and Morales, {Miguel A.} and Amrita Mathuriya and Luke Shulenburger and Tubman, {Norm M.}",

note = "Publisher Copyright: {\textcopyright} 2018 by Taylor and Francis Group, LLC.",

year = "2017",

month = jan,

day = "1",

doi = "10.1201/b21930",

language = "English",

isbn = "9781138197541",

pages = "461--480",

booktitle = "Exascale Scientific Applications",

publisher = "CRC Press",

}

TY - CHAP

T1 - Development of QMCPACK for exascale scientific computing

AU - Benali, Anouar

AU - Ceperley, David M.

AU - D‘Azevedo, Eduardo

AU - Dewing, Mark

AU - Kent, Paul R.C.

AU - Kim, Jeongnim

AU - Krogel, Jaron T.

AU - Wai Li, Ying

AU - Luo, Ye

AU - McDaniel, Tyler

AU - Morales, Miguel A.

AU - Mathuriya, Amrita

AU - Shulenburger, Luke

AU - Tubman, Norm M.

PY - 2017/1/1

Y1 - 2017/1/1

N2 - QMCPACK is an open source code for performing electronic structure calculations using quantum Monte Carlo (QMC) techniques [1-3]. Why are electronic structure computations important? The electronic structure describes the behavior of the electrons in a material, and consequently, underlies many scientific disciplines such as condensed matter physics, materials science, biophysics, chemistry, and astrophysics. In electronic structure calculations, one solves the equations of quantum mechanics to determine the electronic structure for a set of atoms. In principle, all the properties of the system, whether gas, solid, or molecular, can be determined from this solution. The underlying physics and chemistry can therefore be elucidated and routes to improving desired properties be identified.

AB - QMCPACK is an open source code for performing electronic structure calculations using quantum Monte Carlo (QMC) techniques [1-3]. Why are electronic structure computations important? The electronic structure describes the behavior of the electrons in a material, and consequently, underlies many scientific disciplines such as condensed matter physics, materials science, biophysics, chemistry, and astrophysics. In electronic structure calculations, one solves the equations of quantum mechanics to determine the electronic structure for a set of atoms. In principle, all the properties of the system, whether gas, solid, or molecular, can be determined from this solution. The underlying physics and chemistry can therefore be elucidated and routes to improving desired properties be identified.

UR - http://www.scopus.com/inward/record.url?scp=85052440925&partnerID=8YFLogxK

U2 - 10.1201/b21930

DO - 10.1201/b21930

M3 - Chapter

AN - SCOPUS:85052440925

SN - 9781138197541

SP - 461

EP - 480

BT - Exascale Scientific Applications

PB - CRC Press

ER -

Development of QMCPACK for exascale scientific computing

Abstract

Access to Document

Other files and links

Fingerprint

Cite this