Tag: Ab initio quantum chemistry methods

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Gordon Bell Prize Winners Leverage Machine Learning For Molecular Dynamics

Added to Collection on: 2020-11-23 17:37:30

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Physical sciences
Natural sciences
Chemistry
Computational chemistry
Molecular modelling
Parallel computing
Molecular dynamics
Scientific modeling
Theoretical chemistry
Ab initio quantum chemistry methods
Force field
Supercomputer

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A successful phonon calculation within the Quantum Monte Carlo framework

Added to Collection on: 2021-03-31 13:30:00

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Physical sciences
Natural sciences
Chemistry
Japan Advanced Institute of Science and Technology
Nomi, Ishikawa
Theoretical chemistry
Quantum Monte Carlo
Ab initio quantum chemistry methods
Riken
Density functional theory
Exascale computing
Materials informatics
Japan
Kousuke Nakano

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Rotational symmetry influences the mechanical properties of graphene | Nature Physics

Added to Collection on: 2024-05-06 17:51:13

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Computational chemistry
Graphene
Perturbation theory
Potential applications of graphene
Anharmonicity
Ab initio quantum chemistry methods

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Exascale: Gordon Bell Prize Team Presents Record-Breaking Algorithm for Chemistry and Biology

Added to Collection on: 2024-11-22 20:50:19

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Computational chemistry
Molecular modelling
Theoretical chemistry
Computational physics
Supercomputing
Supercomputer
Molecular dynamics
Exascale computing
Ab initio quantum chemistry methods
Floating point operations per second
Force field
Draft:Michael E. Papka
Atlanta

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