Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material
We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from
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| Veröffentlicht in: | Physical review letters 2015-02, Vol.114 (6), p.063004-063004, Article 063004 |
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| container_end_page | 063004 |
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| container_issue | 6 |
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| container_title | Physical review letters |
| container_volume | 114 |
| creator | Wang, Zhi Li, Shu-Shen Wang, Lin-Wang |
| description | We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from |
| doi_str_mv | 10.1103/PhysRevLett.114.063004 |
| format | Article |
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With this algorithm, the TDDFT simulation can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). As an application, we simulated the process of an energetic Cl particle colliding onto a monolayer of MoSe(2). Our simulations show a significant energy transfer from the kinetic energy of the Cl particle to the electronic energy of MoSe(2), and the result of TDDFT is very different from that of BO-MD simulations.</description><identifier>ISSN: 0031-9007</identifier><identifier>EISSN: 1079-7114</identifier><identifier>DOI: 10.1103/PhysRevLett.114.063004</identifier><identifier>PMID: 25723218</identifier><language>eng</language><publisher>United States: American Physical Society</publisher><subject>Algorithms ; Computer simulation ; Density functional theory ; Electronics ; Energy transfer ; Kinetic energy ; Molecular dynamics ; Real time</subject><ispartof>Physical review letters, 2015-02, Vol.114 (6), p.063004-063004, Article 063004</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c472t-52a468a75e7257d1bd6018a4a15d44ffa8d5eb65d2fe9bf219b670e7e73eeb143</citedby><cites>FETCH-LOGICAL-c472t-52a468a75e7257d1bd6018a4a15d44ffa8d5eb65d2fe9bf219b670e7e73eeb143</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,2862,2863,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/25723218$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/1180570$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Wang, Zhi</creatorcontrib><creatorcontrib>Li, Shu-Shen</creatorcontrib><creatorcontrib>Wang, Lin-Wang</creatorcontrib><title>Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material</title><title>Physical review letters</title><addtitle>Phys Rev Lett</addtitle><description>We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from <1 as in traditional methods to 0.1-0.5 fs. With this algorithm, the TDDFT simulation can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). As an application, we simulated the process of an energetic Cl particle colliding onto a monolayer of MoSe(2). Our simulations show a significant energy transfer from the kinetic energy of the Cl particle to the electronic energy of MoSe(2), and the result of TDDFT is very different from that of BO-MD simulations.</description><subject>Algorithms</subject><subject>Computer simulation</subject><subject>Density functional theory</subject><subject>Electronics</subject><subject>Energy transfer</subject><subject>Kinetic energy</subject><subject>Molecular dynamics</subject><subject>Real time</subject><issn>0031-9007</issn><issn>1079-7114</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNqFkU1vFSEUhompsbfVv9AQV91M5WtgZmlqq01uojG6JgwcMhhmGAeuzV37x8vkVuPOzQHe8xwgeRC6ouSGUsLffRmP-Sv82kMpNRA3RHJCxAu0o0T1jarRGdoRwmnTE6LO0UXOPwghlMnuFTpnrWKc0W6Hft95H2yAueAVTGxKmABvpXGwwOy2Ri05lCP2h9mWkGYTcRkhrUc8QRmTw2Z2OJSMzbLEYM3G4JKwwTbFGPJ2TL5SeNs9hjLWFvuAJ1NgDSa-Ri-9iRnePK-X6Pv93bfbT83-88eH2_f7xgrFStMyI2RnVAuq_t_RwUlCOyMMbZ0Q3pvOtTDI1jEP_eAZ7QepCChQHGCggl-it6d7Uy5BZxsK2NGmeQZbNKUdaRWp0PUJWtb08wC56ClkCzGaGdIha6o6SfuuZ-L_qJTVAGs5r6g8oXZNOa_g9bKGyaxHTYnehOp_hNZA6JPQOnj1_MZhmMD9HftjkD8BBbWgFw</recordid><startdate>20150213</startdate><enddate>20150213</enddate><creator>Wang, Zhi</creator><creator>Li, Shu-Shen</creator><creator>Wang, Lin-Wang</creator><general>American Physical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>OTOTI</scope></search><sort><creationdate>20150213</creationdate><title>Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material</title><author>Wang, Zhi ; Li, Shu-Shen ; Wang, Lin-Wang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c472t-52a468a75e7257d1bd6018a4a15d44ffa8d5eb65d2fe9bf219b670e7e73eeb143</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Algorithms</topic><topic>Computer simulation</topic><topic>Density functional theory</topic><topic>Electronics</topic><topic>Energy transfer</topic><topic>Kinetic energy</topic><topic>Molecular dynamics</topic><topic>Real time</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Zhi</creatorcontrib><creatorcontrib>Li, Shu-Shen</creatorcontrib><creatorcontrib>Wang, Lin-Wang</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV</collection><jtitle>Physical review letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Zhi</au><au>Li, Shu-Shen</au><au>Wang, Lin-Wang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material</atitle><jtitle>Physical review letters</jtitle><addtitle>Phys Rev Lett</addtitle><date>2015-02-13</date><risdate>2015</risdate><volume>114</volume><issue>6</issue><spage>063004</spage><epage>063004</epage><pages>063004-063004</pages><artnum>063004</artnum><issn>0031-9007</issn><eissn>1079-7114</eissn><abstract>We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from <1 as in traditional methods to 0.1-0.5 fs. With this algorithm, the TDDFT simulation can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). As an application, we simulated the process of an energetic Cl particle colliding onto a monolayer of MoSe(2). Our simulations show a significant energy transfer from the kinetic energy of the Cl particle to the electronic energy of MoSe(2), and the result of TDDFT is very different from that of BO-MD simulations.</abstract><cop>United States</cop><pub>American Physical Society</pub><pmid>25723218</pmid><doi>10.1103/PhysRevLett.114.063004</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| issn | 0031-9007 1079-7114 |
| language | eng |
| recordid | cdi_osti_scitechconnect_1180570 |
| source | American Physical Society |
| subjects | Algorithms Computer simulation Density functional theory Electronics Energy transfer Kinetic energy Molecular dynamics Real time |
| title | Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material |
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