Threading a path to exascale with chemical scissors and integral compressors in a singular manner

dc.contributor.advisor Mark S. Gordon Pham, Buu
dc.contributor.department Chemistry 2019-11-04T21:56:06.000 2020-06-30T03:19:09Z 2020-06-30T03:19:09Z Thu Aug 01 00:00:00 UTC 2019 2020-07-01 2019-01-01
dc.description.abstract <p>Research presented in this dissertation aims at enabling (correlated) fragmentation methods to explore biochemistry and catalysis effects of macrosystems at high levels of accuracy using exascale computing resources. The target is the second-order MollerPlesset perturbation theory (MP2), and MP2 in the FMO framework (FMO/MP2). First, the 2-electron integral bottleneck is addressed by using the resolution-of-the-identity (RI) approximation to reduce the memory storage and the computational cost of the integral transformation from the atomic orbital (AO) to the molecular orbital (MO) basis. The RI approximation is also combined with the singular value decomposition (SVD) to introduce a flexible compression factor that fully controls the accuracy of the integral compression. The RIMP2 energy and analytic energy gradient are implemented in the GAMESS electronic structure program and are parallelized with an efficient hybrid distributed/shared memory model with the support of the MPI and OpenMP APIs. Both the RI-MP2 energy and gradient are interfaced to the FMO framework for large system calculations.</p>
dc.format.mimetype application/pdf
dc.identifier archive/
dc.identifier.articleid 8547
dc.identifier.contextkey 15681579
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/17540
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 21:25:11 UTC 2022
dc.subject.disciplines Chemical Engineering
dc.subject.disciplines Chemistry
dc.subject.keywords FMO
dc.subject.keywords GAMESS
dc.subject.keywords GDDI
dc.subject.keywords OpenMP
dc.subject.keywords RI-MP2
dc.subject.keywords SVD
dc.title Threading a path to exascale with chemical scissors and integral compressors in a singular manner
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 Physical Chemistry dissertation Doctor of Philosophy
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