Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units
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DOI: 10.1002/jcc.24745
Abstract: We present an algorithm to efficiently compute accurate volumes and surface areas of macromolecules on graphical processing unit (GPU) devices using an analytic model which represents atomic volumes by continuous Gaussian densities. The volume of… read more here.
Keywords: volume; areas macromolecules; graphical processing; macromolecules graphical ... See more keywords
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00030
Abstract: A resolution of identity based implementation of the Hartree-Fock method on graphical processing units (GPUs) is presented that is capable of handling basis functions with arbitrary angular momentum. For practical reasons, only functions up to… read more here.
Keywords: fock method; resolution identity; graphical processing; angular momentum ... See more keywords
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00342
Abstract: We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix operations which are spread across thousands of processing cores and… read more here.
Keywords: phaseless auxiliary; graphical processing; auxiliary field; monte carlo ... See more keywords
Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing.
Sign Up to like & getrecommendations! Published in 2022 at "Annual review of physical chemistry"
DOI: 10.1146/annurev-physchem-061020-053438
Abstract: Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community,… read more here.
Keywords: quantum chemistry; interactive quantum; chemistry; graphical processing ... See more keywords