The object-oriented DFT program library S/PHI/nX

被引：77

作者：

Boeck, S. ^{[1
]}

Freysoldt, C. ^{[1
]}

Dick, A. ^{[1
]}

Ismer, L. ^{[1
]}

Neugebauer, J. ^{[1
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2011年 / 182卷 / 03期

关键词：

Density-functional theory; Ab initio calculations; Electronic structure methods; Electronic structure calculations; High performance computing; Computer languages; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; DENSITY-FUNCTIONAL THEORY; WAVE BASIS-SET; PSEUDOPOTENTIALS; SEMICONDUCTORS; METALS; WIEN2K;

D O I：

10.1016/j.cpc.2010.09.016

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In order to simplify the development and implementation process of quantum mechanical algorithms, we developed a set of object-oriented C++ libraries which can exploit modern computer architectures. The libraries are characterized as follows: (i) State-of-the-art computer science techniques have been applied or developed in this work to provide language elements to express algebraic expressions efficiently on modern computer platforms. (ii) Quantum mechanical algorithms are crucial in the field of materials research. The new libraries support the Dirac notation to implement such algorithms in the native language of physicists. (iii) The libraries are completed by elements to express equations of motions efficiently which is required for implementing structural algorithms such as molecular dynamics. Based on these libraries we introduce the DFT program package S/PHI/nX. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：543 / 554

页数：12

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