# Difference between revisions of "Articles describing BigDFT"

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== Description of the basics == | == 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. | 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 | ||

+ | * [https://arxiv.org/abs/1711.10993 arxiv (2017)] | ||

+ | |||

+ | |||

+ | === 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) | ||

+ | * [//dx.doi.org/10.1021/acs.jctc.7b00291 DOI] | ||

+ | |||

+ | === 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) | ||

+ | * [//dx.doi.org/10.1021/acs.jctc.7b00348 DOI] | ||

+ | |||

=== Accurate and efficient linear scaling DFT calculations with universal applicability === | === Accurate and efficient linear scaling DFT calculations with universal applicability === |

## Revision as of 11:03, 6 December 2017

## 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

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

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

### 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)