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Revision as of 15:36, 18 January 2019
overview
BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.
Content
Getting started

Software resources

BigDFT suite reference papers
Cubic and linear scaling DFT
 Journal of Chemical Physics, 129 014109 (2008), L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman and R. Schneider, "Daubechies wavelets as a basis set for density functional pseudopotential calculations". Journal link
 Journal of Chemical Physics, 140 204110 (2014), S. Mohr, L. E. Ratcliff, P. Boulanger, L. Genovese, D. Caliste, T. Deutsch, and S. Goedecker, "Daubechies wavelets for linear scaling density functional theory". Journal link
 Physical Chemistry Chemical Physics, 17 31360 (2015), S. Mohr, L. E. Ratcliff, L. Genovese, D. Caliste, P. Boulanger, S. Goedecker and T. Deutsch, "Accurate and efficient linear scaling DFT calculations with universal applicability". Journal link
Additional capabilities
 The Journal of Chemical Physics 142, 234105 (2015), L. E. Ratcliff, L. Genovese, S. Mohr, and T. Deutsch, "Fragment approach to constrained density functional theory calculations using Daubechies wavelets". Journal link
Structure and Pathway Prediction
 Journal of Chemical Physics, 120 9911 (2004), S. Goedecker, "Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems". Journal link
 Journal of Chemical Physics, 140 214102 (2014), B. Schaefer, S. Mohr, M. Amsler, S. Goedecker, "Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways". Journal link
Geometry Optimizer
 Journal of Chemical Physics, 142 034112 (2015), B. Schaefer, S. A. Ghasemi, S. Roy, S. Goedecker, "Stabilized QuasiNewton Optimization of Noisy Potential Energy Surfaces". Journal link
Pseudopotentials
 Physical Review B, 54 3 (1996), S. Goedecker, M. Teter and J. Hutter, "Separable dualspace Gaussian pseudopotentials".Journal link
 Physical Review B, 58 7 (1998), C. Hartwigsen, S. Goedecker, and J. Hutter ,"Relativistic separable dualspace Gaussian pseudopotentials from H to Rn".Journal link
 The Journal of Chemical Physics, 138 104109 (2013), Alex Willand, Yaroslav O. Kvashnin, Luigi Genovese, Álvaro VázquezMayagoitia, Arpan Krishna Deb, Ali Sadeghi, Thierry Deutsch, and Stefan Goedecker ,"Normconserving pseudopotentials with chemical accuracy compared to allelectron calculations ". Journal link
Other
See also: articles describing BigDFT, articles using BigDFT
Notice
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