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Physical Chemistry

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Theoretical and Computational Chemistry

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Graphics Processing Units

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5 results in Keywords: Graphics Processing Units

Theoretical and Computational Chemistry

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

Madushanka Manathunga, Yipu Miao, Dawei Mu, Andreas Goetz, Kenneth M. Merz Jr.

Version 1 posted 24 March 2020

760

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Theoretical and Computational Chemistry

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

Calum Snowdon, Giuseppe Maria Junior Barca

Version 2 posted 19 September 2024

94

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Theoretical and Computational Chemistry

Combining low-cost electronic structure theory and low-cost parallel computing architecture

Pit Steinbach, Christoph Bannwarth

Version 1 posted 14 December 2023

176

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Theoretical and Computational Chemistry

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Chi Jin, Vinicius Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 10 February 2021

582

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1

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Theoretical and Computational Chemistry

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

Vinicius Cruzeiro, Madushanka Manathunga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 16 February 2021

2,151

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