Acceleration vs. accuracy: Influence of basis set quality on the mechanism and dynamics predicted by ab initio molecular dynamics

被引：0

作者：

Yamijala, Sharma ^{[1
]}

Ali, Zulfikhar ^{[1
]}

Wong, Bryan ^{[2
]}

机构：

[1] Univ Calif Riverside, CEE, Riverside, CA 92521 USA

[2] Univ Calif Riverside, Dept Chem & Environm Engn, Riverside, CA 92521 USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 258卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

408-CATL

引用

页数：2

共 50 条

[1] Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics
Yamijala, Sharma S. R. K. C.
Ali, Zulfikhar A.
Wong, Bryan M.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (41): : 25113 - 25120
[2] Ab Initio Molecular Dynamics with Dual Basis Set Methods
Steele, Ryan P.
Head-Gordon, Martin
Tully, John C.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (43): : 11853 - 11860
[3] Ab initio molecular dynamics:: Plane waves vs. local basis -: The role of energy cutoff on the convergence of molecular properties
Raynaud, C
Maron, L
Jolibois, F
Daudey, JP
Esteves, PM
Ramírez-Solís, A
[J]. CHEMICAL PHYSICS LETTERS, 2005, 414 (1-3) : 161 - 165
[4] Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning
Steele, Ryan P.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (50): : 12119 - 12130
[5] Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation
Ricard, Timothy C.
Iyengar, Srinivasan S.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (11) : 5535 - 5552
[6] AB-INITIO MOLECULAR-DYNAMICS WITH AN ORTHONORMALIZED MIXED BASIS
KISHI, T
ITOH, S
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, 7 (31) : 6197 - 6209
[7] Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
Lee, Hee-Seung
Tuckerman, Mark E.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (16):
[8] Molecular Mechanism of Autodissociation in Liquid Water: Ab Initio Molecular Dynamics Simulations
Joutsuka, Tatsuya
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (24): : 4565 - 4571
[9] Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
Guo, Zhuoqiang
Lu, Denghui
Yan, Yujin
Hu, Siyu
Liu, Rongrong
Tan, Guangming
Sun, Ninghui
Jiang, Wanrun
Liu, Lijun
Chen, Yixiao
Zhang, Linfeng
Chen, Mohan
Wang, Han
Jia, Weile
[J]. PPOPP'22: PROCEEDINGS OF THE 27TH ACM SIGPLAN SYMPOSIUM ON PRINCIPLES AND PRACTICE OF PARALLEL PROGRAMMING, 2022, : 205 - 218
[10] Ab initio molecular dynamics study of proton reduction reacton at charged metal nanoparticles: Platimum vs. palladium
Meng, Qingguo
Kilin, D.
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247

← 1 2 3 4 5 →