Time-dependent density-functional theory for open electronic systems
Time-dependent density-functional theory（TDDFT）has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose number of electrons is not conserved.To tackle these problems,TDDFT needs to be exte...
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| Veröffentlicht in: | Science China. Chemistry 2014, Vol.57 (1), p.26-35 |
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| creator | Zheng, Xiao Wang, RuLin |
| description | Time-dependent density-functional theory（TDDFT）has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose number of electrons is not conserved.To tackle these problems,TDDFT needs to be extended to accommodate open systems.This paper provides a comprehensive account of the recent developments of TDDFT for open systems（TDDFT-OS）,including both theoretical and practical aspects.The practicality and accuracy of a latest TDDFT-OS method is demonstrated with two numerical examples：the time-dependent electron transport through a series of quasi-one-dimensional atomic chains,and the real-time electronic dynamics on a two-dimensional graphene surface.The advancement of TDDFT-OS may lead to promising applications in various fields of chemistry,including energy conversion and heterogeneous catalysis. |
| doi_str_mv | 10.1007/s11426-013-5020-8 |
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Chemistry</title><addtitle>Sci. China Chem</addtitle><addtitle>SCIENCE CHINA Chemistry</addtitle><description>Time-dependent density-functional theory（TDDFT）has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose number of electrons is not conserved.To tackle these problems,TDDFT needs to be extended to accommodate open systems.This paper provides a comprehensive account of the recent developments of TDDFT for open systems（TDDFT-OS）,including both theoretical and practical aspects.The practicality and accuracy of a latest TDDFT-OS method is demonstrated with two numerical examples：the time-dependent electron transport through a series of quasi-one-dimensional atomic chains,and the real-time electronic dynamics on a two-dimensional graphene surface.The advancement of TDDFT-OS may lead to promising applications in various fields of chemistry,including energy conversion and heterogeneous catalysis.</description><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>density</subject><subject>Density functional theory</subject><subject>dynamics,hierarchical</subject><subject>Electron transport</subject><subject>electronic</subject><subject>Electronic systems</subject><subject>Energy conversion</subject><subject>equations</subject><subject>Feature Articles</subject><subject>functional</subject><subject>Graphene</subject><subject>motion</subject><subject>Open systems</subject><subject>theory,real-time</subject><subject>Time dependence</subject><subject>time-dependent</subject><issn>1674-7291</issn><issn>1869-1870</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp9UDtvwyAQRlUrNUrzA7q56kx7gA14rNKnFKmLd4QBJ44SkwAZ_O9L5KjdesPdDd_j7kPonsATARDPkZCScgyE4QooYHmFZkTyGhMp4DrvXJRY0JrcokWMW8jFGFBRzdBr0-8dtu7gBuuGVOQW-zTi7jSY1PtB74q0cT6MRedD4TOscDtnUvBDb4o4xuT28Q7ddHoX3eIy56h5f2uWn3j1_fG1fFlhw0qaMKUaulLaFqymtZFSG60F6K6ujAUBLWEVMS0IbmwlrC0t7ThvnXSiMpSxOXqcZA_BH08uJrX1p5BPjCr_JnnFqCwzikwoE3yMwXXqEPq9DqMioM5xqSkuleNS57iUzBw6cWLGDmsX_pT_Iz1cjDZ-WB8z79eplJTJmhL2A8nDeMk</recordid><startdate>2014</startdate><enddate>2014</enddate><creator>Zheng, Xiao</creator><creator>Wang, RuLin</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7XB</scope><scope>88I</scope><scope>8FE</scope><scope>8FG</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>M2P</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>Q9U</scope></search><sort><creationdate>2014</creationdate><title>Time-dependent density-functional theory for open electronic systems</title><author>Zheng, Xiao ; 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Chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zheng, Xiao</au><au>Wang, RuLin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Time-dependent density-functional theory for open electronic systems</atitle><jtitle>Science China. Chemistry</jtitle><stitle>Sci. China Chem</stitle><addtitle>SCIENCE CHINA Chemistry</addtitle><date>2014</date><risdate>2014</risdate><volume>57</volume><issue>1</issue><spage>26</spage><epage>35</epage><pages>26-35</pages><issn>1674-7291</issn><eissn>1869-1870</eissn><abstract>Time-dependent density-functional theory（TDDFT）has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose number of electrons is not conserved.To tackle these problems,TDDFT needs to be extended to accommodate open systems.This paper provides a comprehensive account of the recent developments of TDDFT for open systems（TDDFT-OS）,including both theoretical and practical aspects.The practicality and accuracy of a latest TDDFT-OS method is demonstrated with two numerical examples：the time-dependent electron transport through a series of quasi-one-dimensional atomic chains,and the real-time electronic dynamics on a two-dimensional graphene surface.The advancement of TDDFT-OS may lead to promising applications in various fields of chemistry,including energy conversion and heterogeneous catalysis.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s11426-013-5020-8</doi><tpages>10</tpages></addata></record> |
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| subjects | Chemistry Chemistry and Materials Science Chemistry/Food Science density Density functional theory dynamics,hierarchical Electron transport electronic Electronic systems Energy conversion equations Feature Articles functional Graphene motion Open systems theory,real-time Time dependence time-dependent |
| title | Time-dependent density-functional theory for open electronic systems |
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