Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Chun-Yaung Lu"'
Publikováno v:
The Journal of Physical Chemistry A. 125:476-491
The moving boundary truncated grid (TG) method, previously developed to integrate the time-dependent Schrödinger equation and the imaginary time Schrödinger equation, is extended to the time evolution of distribution functions in phase space. A var
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab33e69404a6a90afbeda85d3e7fd6b0
https://doi.org/10.1021/acs.jpca.0c09525
https://doi.org/10.1021/acs.jpca.0c09525
Publikováno v:
The Journal of chemical physics. 156(4)
The moving boundary truncated grid method is developed to study the wave packet dynamics of electronic nonadiabatic transitions between a pair of diabatic potential energy surfaces. The coupled time-dependent Schrödinger equations (TDSEs) in the dia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::579f2e7e64393b54b57a81944eeb55fe
https://pubmed.ncbi.nlm.nih.gov/35105056
https://pubmed.ncbi.nlm.nih.gov/35105056
Publikováno v:
PEARC
With the increasing adoption of containerization among HPC applications and workflows to achieve the ever-increasing demand in portability, flexibility, and customizability, the IO pattern and workload from such an isolated environment have evolved w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61c6b7da306fb3e10fe0e88585089c80
https://doi.org/10.1145/3437359.3465561
https://doi.org/10.1145/3437359.3465561
Autor:
R. T. Evans, Amit Ruhela, Stephen Lien Harrell, Zhao Zhang, Lei Huang, Si Liu, Yinzhi Wang, Chun-Yaung Lu, Matthew Cawood
Publikováno v:
Lecture Notes in Computer Science ISBN: 9783030787127
ISC
ISC
Modern GPUs are capable of sustaining floating point operation rates and memory bandwidths that exceed those of most currently available CPUs, making them attractive options for the acceleration of scientific and machine learning (ML) workloads. Howe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86a6fc3812cafa82c131574a396cf157
https://doi.org/10.1007/978-3-030-78713-4_17
https://doi.org/10.1007/978-3-030-78713-4_17
Publikováno v:
International Journal of Quantum Chemistry. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78c7df7edd9f54b822fb7eac51aa42e1
https://doi.org/10.1002/qua.26055
https://doi.org/10.1002/qua.26055
Publikováno v:
Journal of Chemical Physics; 2016, Vol. 144 Issue 24, p1-11, 11p, 3 Diagrams, 8 Graphs
Publikováno v:
Journal of Chemical Physics; 1/28/2014, Vol. 140 Issue 4, p044116-1-044116-7, 7p, 7 Diagrams, 3 Graphs
Autor:
Chun-Yaung Lu, Vanden Bout, David A.
Publikováno v:
Journal of Chemical Physics; 6/28/2008, Vol. 128 Issue 24, p244501, 10p, 1 Diagram, 10 Graphs
Publikováno v:
The Journal of Physical Chemistry C. 116:25934-25942
The diffusion of adsorbed molecules at a solid/fluid interface is a phenomenon of great fundamental interest and technological importance. We use molecular dynamics and kinetic Monte Carlo simulations to investigate the diffusion processes at an aque
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::852a9dab40ec38746ef6bcbcfaa2acdf
https://doi.org/10.1021/jp310391d
https://doi.org/10.1021/jp310391d
Autor:
Chun Yaung Lu, Graeme Henkelman
Publikováno v:
The Journal of Physical Chemistry Letters. 2:1237-1240
Better oxygen reduction catalysts are needed to improve the efficiency and lower the cost of fuel cells. Metal nanoparticles are good candidates because their catalytic properties can differ from bulk metals. Using density functional theory calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23b059eb8296cb65d939a49d3d81c7b5
https://doi.org/10.1021/jz200372e
https://doi.org/10.1021/jz200372e