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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 methodsCUDADaubechies waveletDensity functional theory

Broader (1)

Computational physics

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O
In this paper, we compare different GPU accelerators and algorithms for classical molecular dynamics using LAMMPS and GROMACS… 
2017
2017
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
2017
2017
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of… 
2016
2016
Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures
In this chapter, we describe the GPU acceleration of density functional theory (DFT) calculations based on wavelet basis sets as… 
2013
2013
Nanotubes de carbones semi-conducteurs pour cellules solaires organiques
Les nanotubes de carbone (NTC) constituent un materiau prometteur pour l'electronique organique que ce soit comme conducteurs ou… 
2013
2013
BOAST: Bringing Optimization through Automatic Source-to-Source Transformations
In this paper we present an automatic source-to-source transformation which optimizes loop structures in order to find the best… 
2012
2012
Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models
Holistic tuning and optimization of hybrid MPI and OpenMP applications is becoming focus for parallel code developers as the… 
2011
2011
Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory
Review
2011
Review
2011
Wavelet-Based Density Functional Theory Calculation on Massively Parallel Hybrid Architectures
2009
2009
Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures
The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing… 
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