A fast and precise DFT wavelet code

Articles describing BigDFT

A fast and precise DFT wavelet code
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Description of the basics

In this page, you will find the article describing the machinery of BigDFT from the Daubechies wavelets to the magic filter coming through the interpolating scaling functions.

Linear scaling DFT calculations for large Tungsten systems using an optimized local basis

Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen, Luigi Genovese

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese

J. Chem. Theory Comput. 13, 4079 (2017)

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CHESS Library

Stephan Mohr, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese

J. Chem. Theory Comput. 13, 4684 (2017)

Accurate and efficient linear scaling DFT calculations with universal applicability

S. Mohr, L. E. Ratcliff, L. Genovese, D. Caliste, P. Boulanger, S. Goedecker, T. Deutsch

Phys. Chem. Chem. Phys. (2015)

Daubechies wavelets for linear scaling density functional theory

Mohr--2014-linear BigDFT.pdf

S. Mohr, L. E. Ratcliff, P. Boulanger, L. Genovese, D. Caliste, T. Deutsch, L. Genovese

J. Chemical Physics 140, 204110 (2014)

Wavelets for electronic structure calculations


T. Deutsch, L. Genovese

Journées des Neutrons (JDN) 18, 33 (2011)

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Genovese--2008-wavelet DFT.pdf

L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman, R. Schneider

Journal of Chemical Physics 129, 014109 (2008)

Specific capabilities

Fragment approach to constrained density functional theory calculations using Daubechies wavelets


L. E. Ratcliff, L. Genovese, S. Mohr, T. Deutsch

J. Chem. Phys. 142, 234105 (2015)

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments


G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, S. Goedecker, J. Chemical Physics 144, 014103 (2016)

A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

T. Rangel, D. Caliste, L. Genovese, M. Torrent, Computer Physics Communication 208, 1 (2016)

Multipole-Preserving Quadratures for Discretization of Functions in Real-Space Electronic Structure Calculations


L. Genovese, T. Deutsch Phys. Chem. Chem. Phys., 2015

Accurate complex scaling of three dimensional numerical potentials

A. Cerioni, L. Genovese, I. Duchemin, T. Deutsch Journal of Chemical Physics 138, 204111 (2013)

Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions

A. Cerioni, L. Genovese, A. Mirone, V. A. Sole Journal of Chemical Physics 137, 134108 (2012)

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project


L. Genovese, B. Videau, M. Ospici, T. Deutsch, S. Goedecker, J.-F. Méhaut

Comptes Rendus Mécanique 339, 149-164 (2011)

Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures


L. Genovese, M. Ospici, T. Deutsch, J.-F. Méhaut, A. Neelov, S. Goedecker

Journal of Chemical Physics 131, (2009)

Efficient and accurate three-dimensional Poisson solver for surface problems


L. Genovese, T. Deutsch, S. Goedecker Journal of Chemical Physics 127, 054704 (2007)

Efficient solution of Poisson's equation with free boundary conditions


L. Genovese, T. Deutsch, A. Neelov, S. Goedecker, G. Beylkin

Journal of Chemical Physics 125, 074105 (2006)

An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavet basis


A. I. Neelov, S. Goedecker

Journal of Computational Physics 217, 312 (2006)

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