The BigDFT project was started in 2005 with the aim of testing the advantages of using a Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with pseudopotentials. This project led to the creation of the BigDFT code, which employs a computational approach with optimal features of flexibility, performance, and precision of the results. In particular, the employed formalism has enabled the implementation of an algorithm able to tackle DFT calculations of large systems, up to many thousands of atoms, with a computational effort that scales linearly with the number of atoms. In this work, we recall some of the features that have been made possible by the peculiar properties of Daubechies wavelets. In particular, we focus our attention on the usage of DFT for large-scale systems. We show how the localized description of the KS problem, emerging from the features of the basis set, is helpful in providing a simplified description of large-scale electronic structure calculations. We provide some examples on how such a simplified description can be employed, and we consider, among the case-studies, the SARS-CoV-2 main protease.
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21 May 2020
Research Article|
May 20 2020
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
Laura E. Ratcliff;
Laura E. Ratcliff
1
Department of Materials, Imperial College London
, London SW7 2AZ, United Kingdom
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William Dawson
;
William Dawson
2
RIKEN Center for Computational Science
, Kobe, Japan
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Giuseppe Fisicaro
;
Giuseppe Fisicaro
3
Consiglio Nazionale delle Ricerche, Istituto per la Microelettronica e Microsistemi (CNR-IMM)
, Z.I. VIII Strada 5, I-95121 Catania, Italy
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Damien Caliste;
Damien Caliste
4
Univ. Grenoble Alpes, CEA, IRIG-MEM-L_Sim
, 38000 Grenoble, France
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Stephan Mohr
;
Stephan Mohr
5
Barcelona Supercomputing Center (BSC)
, Barcelona, Spain
6
Nextmol (Bytelab Solutions SL)
, Barcelona, Spain
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Augustin Degomme;
Augustin Degomme
4
Univ. Grenoble Alpes, CEA, IRIG-MEM-L_Sim
, 38000 Grenoble, France
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Brice Videau;
Brice Videau
4
Univ. Grenoble Alpes, CEA, IRIG-MEM-L_Sim
, 38000 Grenoble, France
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Viviana Cristiglio;
Viviana Cristiglio
7
Institut Laue Langevin
, 38042 Grenoble, France
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Martina Stella
;
Martina Stella
1
Department of Materials, Imperial College London
, London SW7 2AZ, United Kingdom
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Marco D’Alessandro;
Marco D’Alessandro
8
Istituto di Struttura della Materia-CNR (ISM-CNR)
, Via del Fosso del Cavaliere 100, 00133 Roma, Italy
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Stefan Goedecker;
Stefan Goedecker
9
Department of Physics, University of Basel
, Basel, Switzerland
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Takahito Nakajima
;
Takahito Nakajima
2
RIKEN Center for Computational Science
, Kobe, Japan
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Thierry Deutsch
;
Thierry Deutsch
4
Univ. Grenoble Alpes, CEA, IRIG-MEM-L_Sim
, 38000 Grenoble, France
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Luigi Genovese
Luigi Genovese
a)
4
Univ. Grenoble Alpes, CEA, IRIG-MEM-L_Sim
, 38000 Grenoble, France
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
Note: This article is part of the JCP Special Topic on Electronic Structure Software.
J. Chem. Phys. 152, 194110 (2020)
Article history
Received:
February 16 2020
Accepted:
April 27 2020
Citation
Laura E. Ratcliff, William Dawson, Giuseppe Fisicaro, Damien Caliste, Stephan Mohr, Augustin Degomme, Brice Videau, Viviana Cristiglio, Martina Stella, Marco D’Alessandro, Stefan Goedecker, Takahito Nakajima, Thierry Deutsch, Luigi Genovese; Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. J. Chem. Phys. 21 May 2020; 152 (19): 194110. https://doi.org/10.1063/5.0004792
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