Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

被引：408

作者：

Andrade, Xavier ^{[1
,2
]}

Strubbe, David ^{[3
]}

De Giovannini, Umberto ^{[4
,5
]}

Hjorth Larsen, Ask ^{[4
,5
]}

Oliveira, Micael J. T. ^{[6
]}

Alberdi-Rodriguez, Joseba ^{[4
,5
,7
]}

Varas, Alejandro ^{[4
,5
]}

Theophilou, Iris ^{[8
,9
]}

Helbig, Nicole ^{[8
,9
]}

Verstraete, Matthieu J. ^{[6
]}

Stella, Lorenzo ^{[10
]}

Nogueira, Fernando ^{[11
]}

Aspuru-Guzik, Alan ^{[2
]}

Castro, Alberto ^{[12
,13
,14
]}

Marques, Miguel A. L. ^{[15
]}

Rubio, Angel ^{[4
,5
,16
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

[2] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA

[3] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[4] Univ Basque Country, CFM CSIC UPV EHU MPC, Nanobio Spect Grp, Donostia San Sebastian 20018, Spain

[5] Univ Basque Country, CFM CSIC UPV EHU MPC, European Theoret Spect Facil, Donostia San Sebastian 20018, Spain

[6] Univ Liege, Dept Phys, Unite Nanomat, B-4000 Liege, Belgium

[7] Univ Basque Country, UPV EHU, Dept Comp Architecture & Technol, Donostia San Sebastian 20018, Spain

[8] Forschungszentrum Julich, Peter Grunberg Inst, D-52425 Julich, Germany

[9] Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany

[10] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Ctr, Belfast BT7 1NN, Antrim, North Ireland

[11] Univ Coimbra, Ctr Computat Phys, P-3004516 Coimbra, Portugal

[12] Univ Zaragoza, Inst Biocomputat & Phys Complex Syst BIFI, E-50009 Zaragoza, Spain

[13] Univ Zaragoza, Zaragoza Ctr Adv Modeling, E-50009 Zaragoza, Spain

[14] ARAID Fdn, E-50018 Zaragoza, Spain

[15] Univ Halle Wittenberg, Inst Phys, D-06120 Halle, Saale, Germany

[16] Max Planck Inst Struct & Dynam Matter, Hamburg, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 47期

基金：

美国国家科学基金会; 欧洲研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; QUANTUM-OPTIMAL-CONTROL; FINITE-DIFFERENCE; BASIS-SET; MOLECULAR-DYNAMICS; OPTICAL-PROPERTIES; ALGORITHM; APPROXIMATION; EXCHANGE; PLASMONICS;

D O I：

10.1039/c5cp00351b

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：

Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schrodinger equation for low-dimensionality systems.

引用

页码：31371 / 31396

页数：26

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