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- W2272489471 abstract "Methods based on a full configuration interaction (FCI) expansion in an active space of orbitals are widely used for modeling chemical phenomena such as bond breaking, multiply excited states, and conical intersections in small-to-medium-sized molecules, but these phenomena occur in systems of all sizes. To scale such calculations up to the nanoscale, we have developed an implementation of FCI in which electron repulsion integral transformation and several of the more expensive steps in σ vector formation are performed on graphical processing unit (GPU) hardware. When applied to a 1.7 × 1.4 × 1.4 nm silicon nanoparticle (Si72H64) described with the polarized, all-electron 6-31G** basis set, our implementation can solve for the ground state of the 16-active-electron/16-active-orbital CASCI Hamiltonian (more than 100,000,000 configurations) in 39 min on a single NVidia K40 GPU." @default.
- W2272489471 created "2016-06-24" @default.
- W2272489471 creator A5042456721 @default.
- W2272489471 creator A5047618610 @default.
- W2272489471 date "2015-10-05" @default.
- W2272489471 modified "2023-09-29" @default.
- W2272489471 title "Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units" @default.
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- W2272489471 doi "https://doi.org/10.1021/acs.jctc.5b00634" @default.
- W2272489471 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26574260" @default.
- W2272489471 hasPublicationYear "2015" @default.
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