|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM261524828 |
| 003 |
DE-627 |
| 005 |
20231224195733.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2016 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.24419
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0871.xml
|
| 035 |
|
|
|a (DE-627)NLM261524828
|
| 035 |
|
|
|a (NLM)27317328
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Nishizawa, Hiroaki
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems
|b Divide-and-conquer, density-functional tight-binding, and massively parallel computation
|
| 264 |
|
1 |
|c 2016
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 19.07.2018
|
| 500 |
|
|
|a Date Revised 19.07.2018
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2016 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory to develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform large scale geometry optimization and molecular dynamics with DC-DFTB potential energy surface are implemented to the program called DC-DFTB-K. A novel interpolation-based algorithm is developed for parallelizing the determination of the Fermi level in the DC method. The performance of the DC-DFTB-K program is assessed using a laboratory computer and the K computer. Numerical tests show the high efficiency of the DC-DFTB-K program, a single-point energy gradient calculation of a one-million-atom system is completed within 60 s using 7290 nodes of the K computer. © 2016 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
4 |
|a density-functional tight-binding method
|
| 650 |
|
4 |
|a linear-scaling divide-and-conquer method
|
| 650 |
|
4 |
|a massively parallel computation
|
| 650 |
|
4 |
|a quantum mechanical molecular dynamics
|
| 700 |
1 |
|
|a Nishimura, Yoshifumi
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Kobayashi, Masato
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Irle, Stephan
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Nakai, Hiromi
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 21 vom: 05. Aug., Seite 1983-92
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:37
|g year:2016
|g number:21
|g day:05
|g month:08
|g pages:1983-92
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.24419
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 37
|j 2016
|e 21
|b 05
|c 08
|h 1983-92
|