BigDFT website

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 Installation of BigDFT (see here for older versions) Compilation examples on supercomputers Compilation examples on workstations and notebooks BigDFT manual Short introduction to the wavelet formalism; How to run a calculation; Input files description. New NLCC pseudopotentials; Tutorials Benchmarks of code runs Presenting BigDFT: conferences and workshop slides.

Software resources Download BigDFT is a GPLv2 software, written by several people (see this video) and is a code of the Max Centre of Excellence project The code is hosted on Launchpad.net. Report bugs or browse opened issues. Browse the code. Contribute: Branch the lastest sources with bzr branch lp:bigdft. Follow the code review tutorial. Developer documentation: Low-level flib toolbox description and code internal objects. The Electrostatic Solver used in BigDFT Using the test farm. Willing to contribute? Take a look at our Coding Rules, which are under definition for future developments.

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 Quasi-Newton Optimization of Noisy Potential Energy Surfaces". Journal link

Pseudopotentials

• Physical Review B, 54 3 (1996), S. Goedecker, M. Teter and J. Hutter, "Separable dual-space Gaussian pseudopotentials".Journal link

• Physical Review B, 58 7 (1998), C. Hartwigsen, S. Goedecker, and J. Hutter ,"Relativistic separable dual-space Gaussian pseudopotentials from H to Rn".Journal link

• The Journal of Chemical Physics, 138 104109 (2013), Alex Willand, Yaroslav O. Kvashnin, Luigi Genovese, Álvaro Vázquez-Mayagoitia, Arpan Krishna Deb, Ali Sadeghi, Thierry Deutsch, and Stefan Goedecker ,"Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations ". Journal link

• Bibtex Link

Other

See also: articles describing BigDFT, articles using BigDFT

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