Speeding up plane-wave electronic-structure calculations using graphics-processing units
Davidson algorithmdensity-functional theoryelectronic structurefast Fourier transformationgraphics-processing unitplane wavesrectangular matrix multiplicationVienna ab initio simulation package VASP
Numerical methods for discrete and fast Fourier transforms (65T50) Numerical algorithms for specific classes of architectures (65Y10) Complexity and performance of numerical algorithms (65Y20) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Statistical mechanics of solids (82D20)
- Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
- Graphics processing unit acceleration of the random phase approximation in the projector augmented wave method
- Quantum Monte Carlo on graphical processing units
- GPU acceleration of the locally selfconsistent multiple scattering code for first principles calculation of the ground state and statistical physics of materials
- Fast quantum Monte Carlo on a GPU
- A new method for diagonalising large matrices
- General purpose molecular dynamics simulations fully implemented on graphics processing units
- Quantum Monte Carlo on graphical processing units
- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
- USPEX-evolutionary crystal structure prediction
- AQUAgpusph, a new free 3D SPH solver accelerated with OpenCL
- GPU acceleration of the locally selfconsistent multiple scattering code for first principles calculation of the ground state and statistical physics of materials
- Accelerating spectral atomic and molecular collisions methods with graphics processing units
- From a week to less than a day: speedup and scaling of coordinate-scaled exact exchange calculations in plane waves
- Graphics processing unit acceleration of the random phase approximation in the projector augmented wave method
- Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
- scientific article; zbMATH DE number 1273709 (Why is no real title available?)
- Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
- Daubechies wavelets for high performance electronic structure calculations: the BigDFT project
- Fast evaluation of Helmholtz potential on graphics processing units (GPUs)
- ELSI -- an open infrastructure for electronic structure solvers
- GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions
- DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
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