Difference between revisions of "BigDFT website"
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* [[BigDFT Benchs Benchmarks of code runs]]  * [[BigDFT Benchs Benchmarks of code runs]]  
* [[Presenting BigDFT]]: conferences and workshop slides.  * [[Presenting BigDFT]]: conferences and workshop slides.  
+  * [[Frequently Encountered Problems]]: Frequently Encountered Problems.  
* [[The Solver Package The Electrostatic Solver used in BigDFT]]  * [[The Solver Package The Electrostatic Solver used in BigDFT]]  
<!* [//www.mediawiki.org/wiki/Manual:Configuration_settings Configuration settings list]  <!* [//www.mediawiki.org/wiki/Manual:Configuration_settings Configuration settings list] 
Latest revision as of 14:25, 2 April 2019
[edit] 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.
[edit] Content
[edit] Getting started

[edit] Software resources

[edit] BigDFT suite reference papers
[edit] 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
[edit] 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
[edit] 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
[edit] 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
[edit] 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
[edit] Other
See also: articles describing BigDFT, articles using BigDFT
[edit] Notice
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