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BigDFT
BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total…
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Related topics
Related topics
14 relations
Ab initio quantum chemistry methods
CUDA
Daubechies wavelet
Density functional theory
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Broader (1)
Computational physics
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2019
2019
Computing Raman Spectra With Wavelets Using The BigDFT Code
Maxime Morinière
,
M. Côté
,
T. Deutsch
,
L. Genovese
2019
Corpus ID: 189988895
2018
2018
Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O
N. Kondratyuk
,
G. Smirnov
,
V. Stegailov
Russian Supercomputing Days
2018
Corpus ID: 59536275
In this paper, we compare different GPU accelerators and algorithms for classical molecular dynamics using LAMMPS and GROMACS…
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2017
2017
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
G. Fisicaro
,
L. Genovese
,
O. Andreussi
,
N. Marzari
,
S. Goedecker
2017
Corpus ID: 40978338
2017
2017
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
S. Mohr
,
M. Masella
,
L. Ratcliff
,
L. Genovese
2017
Corpus ID: 119450408
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of…
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2013
2013
Nanotubes de carbones semi-conducteurs pour cellules solaires organiques
Léa Darchy
2013
Corpus ID: 92757277
Les nanotubes de carbone (NTC) constituent un materiau prometteur pour l'electronique organique que ce soit comme conducteurs ou…
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