INQ, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory

被引：15

作者：

Andrade, Xavier ^{[3
]}

Das Pemmaraju, Chaitanya ^{[1
]}

Kartsev, Alexey ^{[1
]}

Xiao, Jun ^{[1
]}

Lindenberg, Aaron ^{[1
]}

Rajpurohit, Sangeeta ^{[2
]}

Tan, Liang Z. ^{[2
]}

Ogitsu, Tadashi ^{[3
]}

Correa, Alfredo A. ^{[3
]}

机构：

[1] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA

[2] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA

[3] Lawrence Livermore Natl Lab, Quantum Simulat Grp, Livermore, CA 94551 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2021年 / 17卷 / 12期

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; OPTICAL-RESPONSE; PSEUDOPOTENTIALS; PERFORMANCE; EXCHANGE; EXCITATIONS; SCATTERING; CHEMISTRY;

D O I：

10.1021/acs.jctc.1c00562

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphic processing units (GPUs). Besides GPU support, INQ makes use of modern code design features and takes advantage of newly available hardware. By designing the code around algorithms, rather than against specific implementations and numerical libraries, we aim to provide a concise and modular code. The result is a fairly complete DFT/TDDFT implementation in roughly 12 000 lines of open-source C++ code representing a modular platform for community-driven application development on emerging high-performance computing architectures.

引用

页码：7447 / 7467

页数：21

共 194 条

[1] Alpay A., 2020, INT WORKSH OPENCL
[2] Anderson E., 1999, LAPACK USERSGUIDE, Vthird
[3] Andrade X, 2010, LINEAR NONLINEAR RES
[4] Andrade X., 2012, FUNDAMENTALS TIME DE, P401
[5] Negative differential conductivity in liquid aluminum from real-time quantum simulations
Andrade, Xavier
Hamel, Sebastien
Correa, Alfredo A.
[J]. EUROPEAN PHYSICAL JOURNAL B, 2018, 91 (10)
[6] Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Andrade, Xavier
Strubbe, David
De Giovannini, Umberto
Hjorth Larsen, Ask
Oliveira, Micael J. T.
Alberdi-Rodriguez, Joseba
Varas, Alejandro
Theophilou, Iris
Helbig, Nicole
Verstraete, Matthieu J.
Stella, Lorenzo
Nogueira, Fernando
Aspuru-Guzik, Alan
Castro, Alberto
Marques, Miguel A. L.
Rubio, Angel
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (47) : 31371 - 31396
[7] Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods
Andrade, Xavier
Aspuru-Guzik, Alan
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (10) : 4360 - 4373
[8] Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project
Andrade, Xavier
Alberdi-Rodriguez, Joseba
Strubbe, David A.
Oliveira, Micael J. T.
Nogueira, Fernando
Castro, Alberto
Muguerza, Javier
Arruabarrena, Agustin
Louie, Steven G.
Aspuru-Guzik, Alan
Rubio, Angel
Marques, Miguel A. L.
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (23)
[9] Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics
Andrade, Xavier
Castro, Alberto
Zueco, David
Alonso, J. L.
Echenique, Pablo
Falceto, Fernando
Rubio, Angel
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (04) : 728 - 742
[10] [Anonymous], 2014, From Mathematics to Generic Programming

← 1 2 3 4 5 6 7 8 9 10 →