Extended Lagrangian Born-Oppenheimer molecular dynamicswith dissipation
Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [ Niklasson , Phys. Rev. Lett. 97 , 123001 ( 2006 ) ; Phys. Rev. Lett. 100 , 123004 ( 2008 ) ] are analyzed. Because of the time-reversible pro...
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| Veröffentlicht in: | The Journal of chemical physics 2009-06, Vol.130 (21), p.214109-214109-7 |
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| container_title | The Journal of chemical physics |
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| creator | Niklasson, Anders M. N. Steneteg, Peter Odell, Anders Bock, Nicolas Challacombe, Matt Tymczak, C. J. Holmström, Erik Zheng, Guishan Weber, Valery |
| description | Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [
Niklasson
,
Phys. Rev. Lett.
97
,
123001
(
2006
)
;
Phys. Rev. Lett.
100
,
123004
(
2008
)
] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under "noisy" conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum. |
| doi_str_mv | 10.1063/1.3148075 |
| format | Article |
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Niklasson
,
Phys. Rev. Lett.
97
,
123001
(
2006
)
;
Phys. Rev. Lett.
100
,
123004
(
2008
)
] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under "noisy" conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3148075</identifier><identifier>CODEN: JCPSA6</identifier><publisher>American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2009-06, Vol.130 (21), p.214109-214109-7</ispartof><rights>2009 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-scitation_primary_10_1063_1_3148075Extended_Lagrangian3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,794,1559,4512,27924,27925</link.rule.ids></links><search><creatorcontrib>Niklasson, Anders M. N.</creatorcontrib><creatorcontrib>Steneteg, Peter</creatorcontrib><creatorcontrib>Odell, Anders</creatorcontrib><creatorcontrib>Bock, Nicolas</creatorcontrib><creatorcontrib>Challacombe, Matt</creatorcontrib><creatorcontrib>Tymczak, C. J.</creatorcontrib><creatorcontrib>Holmström, Erik</creatorcontrib><creatorcontrib>Zheng, Guishan</creatorcontrib><creatorcontrib>Weber, Valery</creatorcontrib><title>Extended Lagrangian Born-Oppenheimer molecular dynamicswith dissipation</title><title>The Journal of chemical physics</title><description>Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [
Niklasson
,
Phys. Rev. Lett.
97
,
123001
(
2006
)
;
Phys. Rev. Lett.
100
,
123004
(
2008
)
] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under "noisy" conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><sourceid/><recordid>eNqlzjsKwkAUheFBFIyPwh3MBhLvNZpHYaNELQQb-2FIxuRKMgkzEc3uRVFcgNVp_gMfYzMEDyHw5-j5uIwgXPWYgxDFbhjE0GcOwALdOIBgyEbWXgEAw8XSYfvk0SqdqYwfZW6kzklqvqmNdk9No3ShqFKGV3Wp0lspDc86LStK7Z3agmdkLTWypVpP2OAiS6umnx2z9S45bw-uTal9F6IxVEnTCQTxogoUH-qXIH4E_9__E5BtU_Q</recordid><startdate>20090604</startdate><enddate>20090604</enddate><creator>Niklasson, Anders M. N.</creator><creator>Steneteg, Peter</creator><creator>Odell, Anders</creator><creator>Bock, Nicolas</creator><creator>Challacombe, Matt</creator><creator>Tymczak, C. J.</creator><creator>Holmström, Erik</creator><creator>Zheng, Guishan</creator><creator>Weber, Valery</creator><general>American Institute of Physics</general><scope/></search><sort><creationdate>20090604</creationdate><title>Extended Lagrangian Born-Oppenheimer molecular dynamicswith dissipation</title><author>Niklasson, Anders M. N. ; Steneteg, Peter ; Odell, Anders ; Bock, Nicolas ; Challacombe, Matt ; Tymczak, C. J. ; Holmström, Erik ; Zheng, Guishan ; Weber, Valery</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-scitation_primary_10_1063_1_3148075Extended_Lagrangian3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><creationdate>2009</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Niklasson, Anders M. N.</creatorcontrib><creatorcontrib>Steneteg, Peter</creatorcontrib><creatorcontrib>Odell, Anders</creatorcontrib><creatorcontrib>Bock, Nicolas</creatorcontrib><creatorcontrib>Challacombe, Matt</creatorcontrib><creatorcontrib>Tymczak, C. J.</creatorcontrib><creatorcontrib>Holmström, Erik</creatorcontrib><creatorcontrib>Zheng, Guishan</creatorcontrib><creatorcontrib>Weber, Valery</creatorcontrib><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Niklasson, Anders M. N.</au><au>Steneteg, Peter</au><au>Odell, Anders</au><au>Bock, Nicolas</au><au>Challacombe, Matt</au><au>Tymczak, C. J.</au><au>Holmström, Erik</au><au>Zheng, Guishan</au><au>Weber, Valery</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Extended Lagrangian Born-Oppenheimer molecular dynamicswith dissipation</atitle><jtitle>The Journal of chemical physics</jtitle><date>2009-06-04</date><risdate>2009</risdate><volume>130</volume><issue>21</issue><spage>214109</spage><epage>214109-7</epage><pages>214109-214109-7</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [
Niklasson
,
Phys. Rev. Lett.
97
,
123001
(
2006
)
;
Phys. Rev. Lett.
100
,
123004
(
2008
)
] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under "noisy" conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.</abstract><pub>American Institute of Physics</pub><doi>10.1063/1.3148075</doi></addata></record> |
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| recordid | cdi_scitation_primary_10_1063_1_3148075Extended_Lagrangian |
| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| title | Extended Lagrangian Born-Oppenheimer molecular dynamicswith dissipation |
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