|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM263702553 |
| 003 |
DE-627 |
| 005 |
20231224204458.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2016 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.24477
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0879.xml
|
| 035 |
|
|
|a (DE-627)NLM263702553
|
| 035 |
|
|
|a (NLM)27555218
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Łazarski, Roman
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method
|b Analytical gradients
|
| 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 A full implementation of analytical energy gradients for molecular and periodic systems is reported in the TURBOMOLE program package within the framework of Kohn-Sham density functional theory using Gaussian-type orbitals as basis functions. Its key component is a combination of density fitting (DF) approximation and continuous fast multipole method (CFMM) that allows for an efficient calculation of the Coulomb energy gradient. For exchange-correlation part the hierarchical numerical integration scheme (Burow and Sierka, Journal of Chemical Theory and Computation 2011, 7, 3097) is extended to energy gradients. Computational efficiency and asymptotic O(N) scaling behavior of the implementation is demonstrated for various molecular and periodic model systems, with the largest unit cell of hematite containing 640 atoms and 19,072 basis functions. The overall computational effort of energy gradient is comparable to that of the Kohn-Sham matrix formation. © 2016 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
4 |
|a Gaussian-basis sets
|
| 650 |
|
4 |
|a ab initio calculations
|
| 650 |
|
4 |
|a continuous fast multipole method
|
| 650 |
|
4 |
|a density fitting
|
| 650 |
|
4 |
|a density-functional theory
|
| 700 |
1 |
|
|a Burow, Asbjörn Manfred
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Grajciar, Lukáš
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Sierka, Marek
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 28 vom: 30. Okt., Seite 2518-26
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:37
|g year:2016
|g number:28
|g day:30
|g month:10
|g pages:2518-26
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.24477
|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 28
|b 30
|c 10
|h 2518-26
|