E-LIB Suche - Ergebnisse für: Galvez Vallejo, Jorge L.

1

The General Atomic and Molecular Electronic Structure Syste..:

Zahariev, Federico ; Xu, Peng ; Westheimer, Bryce M....
Journal of Chemical Theory and Computation. 19 (2023) 20 - p. 7031-7055 , 2023

Link: https://doi.org/10.1021/..

2

Analysis of the bonding in tetrahedrane and phosphorus-subs..:

Del Angel Cruz, Daniel ; Galvez Vallejo, Jorge L. ; Gordon, Mark S.
Physical Chemistry Chemical Physics. 25 (2023) 40 - p. 27276-27292 , 2023

Link: https://doi.org/10.1039/..

3

Toward an extreme-scale electronic structure system:

Galvez Vallejo, Jorge L. ; Snowdon, Calum ; Stocks, Ryan...
The Journal of Chemical Physics. 159 (2023) 4 - p. , 2023

Link: https://doi.org/10.1063/..

4

Quantum Chemical Modeling of Propellant Degradation:

Galvez Vallejo, Jorge L. ; Tow, Garrett M. ; Maginn, Edward J....
The Journal of Physical Chemistry A. 127 (2023) 8 - p. 1874-1882 , 2023

Link: https://doi.org/10.1021/..

5

A Task-Based Approach to Parallel Restricted Hartree–Fock C..:

Poole, David ; Galvez Vallejo, Jorge L. ; Gordon, Mark S.
Journal of Chemical Theory and Computation. 18 (2022) 4 - p. 2144-2161 , 2022

Link: https://doi.org/10.1021/..

6

Bonding analysis of water clusters using quasi-atomic orbit..:

Galvez Vallejo, Jorge L. ; Heredia, Juan Duchimaza ; Gordon, Mark S.
Physical Chemistry Chemical Physics. 23 (2021) 34 - p. 18734-18743 , 2021

Link: https://doi.org/10.1039/..

7

A New Kid on the Block: Application of Julia to Hartree–Foc..:

Poole, David ; Galvez Vallejo, Jorge L. ; Gordon, Mark S.
Journal of Chemical Theory and Computation. 16 (2020) 8 - p. 5006-5013 , 2020

Link: https://doi.org/10.1021/..

8

Novel Computer Architectures and Quantum Chemistry:

Gordon, Mark S. ; Barca, Giuseppe ; Leang, Sarom S....
The Journal of Physical Chemistry A. 124 (2020) 23 - p. 4557-4582 , 2020

Link: https://doi.org/10.1021/..

9

High-performance GPU-accelerated evaluation of electron rep..:

Galvez Vallejo, Jorge Luis ; Barca, Giuseppe M.J. ; Gordon, Mark S.
Molecular Physics. 121 (2022) 9-10 - p. , 2022

Link: https://doi.org/10.1080/..

10

Scaling Correlated Fragment Molecular Orbital Calculations ..:

, In: SC22: International Conference for High Performance Computing, Networking, Storage and Analysis,

Barca, Giuseppe M. J. ; Snowdon, Calum ; Vallejo, Jorge L. Galvez... - p. 1-14 , 2022

Link: https://doi.org/10.1109/..

11

Enabling large-scale correlated electronic structure calcul..:

, In: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis,

Barca, Giuseppe M. J. ; Vallejo, Jorge L. Galvez ; Poole, David L.... - p. 1-15 , 2021

Link: https://dl.acm.org/doi/1..

12

Enabling Large-Scale Correlated Electronic Structure Calcul..:

, In: SC21: International Conference for High Performance Computing, Networking, Storage and Analysis,

Barca, Giuseppe M.J. ; Vallejo, Jorge L. Galvez ; Poole, David L.... - p. 01-14 , 2021

Link: https://doi.org/10.1145/..

13

Scaling the hartree-fock matrix build on summit:

, In: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis,

Barca, Giuseppe M. J. ; Poole, David L. ; Vallejo, Jorge L. Galvez... - p. 1-14 , 2020

Link: https://dl.acm.org/doi/1..

14

Faster Self-Consistent Field (SCF) Calculations on GPU Clus..:

Barca, Giuseppe M. J. ; Alkan, Melisa ; Galvez-Vallejo, Jorge L....
Journal of Chemical Theory and Computation. 17 (2021) 12 - p. 7486-7503 , 2021

Link: https://doi.org/10.1021/..

15

High-Performance, Graphics Processing Unit-Accelerated Fock..:

Barca, Giuseppe M. J. ; Galvez-Vallejo, Jorge L. ; Poole, David L...
Journal of Chemical Theory and Computation. 16 (2020) 12 - p. 7232-7238 , 2020

Link: https://doi.org/10.1021/..