Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

被引：1974

作者：

Enkovaara, J. ^{[1
]}

Rostgaard, C. ^{[2
]}

Mortensen, J. J. ^{[2
]}

Chen, J. ^{[2
]}

Dulak, M. ^{[2
]}

Ferrighi, L. ^{[3
,4
]}

Gavnholt, J. ^{[5
]}

Glinsvad, C. ^{[2
]}

Haikola, V. ^{[6
]}

Hansen, H. A. ^{[2
]}

Kristoffersen, H. H. ^{[3
,4
]}

Kuisma, M. ^{[7
]}

Larsen, A. H. ^{[2
]}

Lehtovaara, L. ^{[6
]}

Ljungberg, M. ^{[8
]}

Lopez-Acevedo, O. ^{[9
,10
]}

Moses, P. G. ^{[2
]}

Ojanen, J. ^{[7
]}

Olsen, T. ^{[5
]}

Petzold, V. ^{[2
]}

Romero, N. A. ^{[11
]}

Stausholm-Moller, J. ^{[3
,4
]}

Strange, M. ^{[2
]}

Tritsaris, G. A. ^{[2
]}

Vanin, M. ^{[2
]}

Walter, M. ^{[12
]}

Hammer, B. ^{[3
,4
]}

Hakkinen, H. ^{[9
,10
]}

Madsen, G. K. H. ^{[13
]}

Nieminen, R. M. ^{[6
]}

Norskov, J. K. ^{[2
]}

Puska, M. ^{[6
]}

Rantala, T. T. ^{[7
]}

Schiotz, J. ^{[5
]}

Thygesen, K. S. ^{[2
]}

Jacobsen, K. W. ^{[2
]}

机构：

[1] CSC IT Ctr Sci Ltd, FI-02101 Espoo, Finland

[2] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Kongens Lyngby, Denmark

[3] Aarhus Univ, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

[4] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

[5] Tech Univ Denmark, CINF, Danish Natl Res Fdn, DK-2800 Kongens Lyngby, Denmark

[6] Aalto Univ, Sch Sci & Technol, Dept Appl Phys, FIN-00076 Espoo, Finland

[7] Tampere Univ Technol, Dept Phys, FI-33101 Tampere, Finland

[8] Stockholm Univ, Albanova Univ Ctr, FYSIKUM, SE-10691 Stockholm, Sweden

[9] Univ Jyvaskyla, Nanosci Ctr, Dept Phys, FI-40014 Jyvaskyla, Finland

[10] Univ Jyvaskyla, Nanosci Ctr, Dept Chem, FI-40014 Jyvaskyla, Finland

[11] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA

[12] Freiburg Mat Res Ctr, D-79104 Freiburg, Germany

[13] Ruhr Univ Bochum, ICAMS, D-44801 Bochum, Germany

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2010年 / 22卷 / 25期

基金：

芬兰科学院;

关键词：

DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; SHAM ORBITAL ENERGIES; MOLECULAR-DYNAMICS; ULTRASOFT PSEUDOPOTENTIALS; EXCITATION ENERGIES; LARGE MATRICES; GOLD CLUSTERS; BASIS-SET;

D O I：

10.1088/0953-8984/22/25/253202

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability and systematic convergence properties. However, as a unique feature GPAW also facilitates a localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is complementary to the more accurate grid, and the possibility to seamlessly switch between the two representations provides great flexibility. While DFT allows one to study ground state properties, time-dependent density-functional theory (TDDFT) provides access to the excited states. We have implemented the two common formulations of TDDFT, namely the linear-response and the time propagation schemes. Electron transport calculations under finite-bias conditions can be performed with GPAW using non-equilibrium Green functions and the localized basis set. In addition to the basic features of the real-space PAW method, we also describe the implementation of selected exchange-correlation functionals, parallelization schemes, Delta SCF-method, x-ray absorption spectra, and maximally localized Wannier orbitals.

引用

页数：24

共 122 条

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