Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

2020 ◽  
Vol 16 (7) ◽  
pp. 4315-4326 ◽  
Author(s):  
Madushanka Manathunga ◽  
Yipu Miao ◽  
Dawei Mu ◽  
Andreas W. Götz ◽  
Kenneth M. Merz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parallel Implementation ◽  
Functional Theory ◽  
Computational Kernel

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

2020 ◽  
Author(s):  
Madushanka Manathunga ◽  
Yipu Miao ◽  
Dawei Mu ◽  
Andreas Goetz ◽  
Kenneth M. Merz Jr.
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parallel Implementation ◽  
Grid Point ◽  
Density Functional Theory Calculations ◽  
Medium Size ◽  
Double Precision ◽  
Functional Theory ◽  
Gradient Algorithms ◽  
Computational Kernel

<div> <div> <div> <p>We present the details of a GPU capable exchange correlation (XC) scheme integrated into the open source QUantum Interaction Computational Kernel (QUICK) program. Our implementation features an octree based numerical grid point partitioning scheme, GPU enabled grid pruning and basis/primitive function prescreening and fully GPU capable XC energy and gradient algorithms. Benchmarking against the CPU version demonstrated that the GPU implementation is capable of delivering an impres- sive performance while retaining excellent accuracy. For small to medium size protein/organic molecular systems, the realized speedups in double precision XC energy and gradient computation on a NVIDIA V100 GPU were 60 to 80-fold and 140 to 780- fold respectively as compared to the serial CPU implementation. The acceleration gained in density functional theory calculations from a single V100 GPU significantly exceeds that of a modern CPU with 40 cores running in parallel. </p> </div> </div> </div>

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

2020 ◽  
Author(s):  
Madushanka Manathunga ◽  
Yipu Miao ◽  
Dawei Mu ◽  
Andreas Goetz ◽  
Kenneth M. Merz Jr.
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parallel Implementation ◽  
Grid Point ◽  
Density Functional Theory Calculations ◽  
Medium Size ◽  
Double Precision ◽  
Functional Theory ◽  
Gradient Algorithms ◽  
Computational Kernel

<div> <div> <div> <p>We present the details of a GPU capable exchange correlation (XC) scheme integrated into the open source QUantum Interaction Computational Kernel (QUICK) program. Our implementation features an octree based numerical grid point partitioning scheme, GPU enabled grid pruning and basis/primitive function prescreening and fully GPU capable XC energy and gradient algorithms. Benchmarking against the CPU version demonstrated that the GPU implementation is capable of delivering an impres- sive performance while retaining excellent accuracy. For small to medium size protein/organic molecular systems, the realized speedups in double precision XC energy and gradient computation on a NVIDIA V100 GPU were 60 to 80-fold and 140 to 780- fold respectively as compared to the serial CPU implementation. The acceleration gained in density functional theory calculations from a single V100 GPU significantly exceeds that of a modern CPU with 40 cores running in parallel. </p> </div> </div> </div>

Parallel implementation of Hartree–Fock and density functional theory analytical second derivatives

2004 ◽  
Vol 102 (23-24) ◽  
pp. 2475-2484 ◽  
Author(s):  
Jon Baker * ◽  
Krzysztof Wolinski ◽  
Massimo Malagoli ◽  
Peter Pulay
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parallel Implementation ◽  
Functional Theory ◽  
Hartree Fock ◽  
Second Derivatives

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

2010 ◽  
Vol 108 (19-20) ◽  
pp. 2791-2800 ◽  
Author(s):  
Fenglai Liu ◽  
Zhengting Gan ◽  
Yihan Shao ◽  
Chao-Ping Hsu ◽  
Andreas Dreuw ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parallel Implementation ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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