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B. Scott Fales
Researcher at Stanford University
Publications - 18
Citations - 543
B. Scott Fales is an academic researcher from Stanford University. The author has contributed to research in topics: Configuration interaction & Full configuration interaction. The author has an hindex of 12, co-authored 18 publications receiving 373 citations. Previous affiliations of B. Scott Fales include Michigan State University & SLAC National Accelerator Laboratory.
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TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Stefan Seritan,Stefan Seritan,Christoph Bannwarth,Christoph Bannwarth,B. Scott Fales,B. Scott Fales,Edward G. Hohenstein,Edward G. Hohenstein,Sara I. L. Kokkila-Schumacher,Nathan Luehr,James W. Snyder,Chenchen Song,Chenchen Song,Alexey V. Titov,Ivan S. Ufimtsev,Todd J. Martínez,Todd J. Martínez +16 more
TL;DR: TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase.
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Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
TL;DR: This work has 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.
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Mechanisms and time-resolved dynamics for trihydrogen cation (H 3 + ) formation from organic molecules in strong laser fields
Nagitha Ekanayake,Muath Nairat,Balram Kaderiya,Peyman Feizollah,Bethany Jochim,Travis Severt,Ben Berry,Kanaka Raju Pandiri,K. D. Carnes,Shashank Pathak,Daniel Rolles,Artem Rudenko,Itzik Ben-Itzhak,Christopher A. Mancuso,B. Scott Fales,James E. Jackson,Benjamin G. Levine,Marcos Dantus +17 more
TL;DR: Evidence is presented for the existence of two different reaction pathways for H3+ formation from organic molecules irradiated by a strong-field laser, and these exotic chemical reaction mechanisms, involving roaming H2 molecules, are found to occur in the ~100 fs timescale.
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A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units
TL;DR: This work demonstrates that the computationally demanding portions of the SA-CASSCF method can be formulated in terms of seven fundamental operations, including Coulomb and exchange matrix builds and their derivatives, as well as, generalized one- and two-particle density matrix and σ vector constructions.
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Defect-Induced Conical Intersections Promote Nonradiative Recombination.
TL;DR: Conical intersections between the ground and the first excited electronic states of three silicon nanocrystals containing defects characteristic of the oxidized silicon surface are demonstrated to facilitate nonradiative recombination with a rate that increases with decreasing particle size.