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三种不同表象下多组态含时Hartree Fock理论实现方案

李文亮 张季 姚洪斌

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三种不同表象下多组态含时Hartree Fock理论实现方案

李文亮, 张季, 姚洪斌

Multi-configuration time dependent Hartree Fock method in three different representations

Li Wen-Liang, Zhang Ji, Yao Hong-Bin
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  • 多组态含时Hartree Fock 理论方法作为一种研究强激光场中多电子原子分子体系动力学行为的一种有效手段, 近几年来备受关注. 本文介绍了该方法的发展历史, 重点介绍了本研究组近几年来对该理论方法的发展, 以及多组态含时Hartree Fock理论方法在原子基函数表象、 格点表象、 二次量子化表象不同的实现方案, 并就典型体系做了大量详细的计算. 同时也详细介绍了该方法在实际应用中存在的挑战, 展望了多组态含时Hartree Fock理论方法的发展应用前景.
    As a powerful tool to deal with multi-electron dynamics in strong laser field, multi-configuration time-dependent Hartree Fock (MCTDHF) method has attracted great attention. In this paper, the strategy of the implement of the MCTDHF theory is illustrated in the paper in detail. We develop three types of Fortran source soft packages based on three different bases to study correlated dynamics of atoms and molecules in strong laser field. The calculated soft-packages based on the theory are introduced in detail. The calculations are performed by using the soft-package. The prospect of the MCTDHF approach to simulating the multi-electron dynamics in strong laser field are also presented.
    • 基金项目: 新疆维吾尔自治区高校科研计划(批准号: XJEDU2012S41) 和国家自然科学基金(批准号: 10974198) 资助的课题.
    • Funds: Project supported by the Scientific Research Program of the Higher Education Institution of Xinjiang, China (Grant No. XJEDU2012S41) and the National Natural Science Foundation of China (Grant No. 10974198).
    [1]

    Feng L Q, Chu T S 2013 Chin. Phys. B 22 023302

    [2]

    Hu J, Wang M S, Han K L, He G Z 2006 Phys. Rev. A 74 063417

    [3]

    Hu J, Meng Q T, Han K L 2007 Chem. Phys. Lett. 442 17

    [4]

    Guo F M, Chen G, Chen J G, Li S Y, Yang Y 2013 Chin. Phys. B 22 023204

    [5]

    Pan H L, Wang G L, Zhou X X 2011 Acta Phys. Sin. 60 043203 (in Chinese) [潘慧玲,王国利, 周效信2011 物理学报 60 043203]

    [6]

    Cao W J, Cheng C Z, Zhou X X 2011 Acta Phys. Sin. 60 054210 (in Chinese) [曹卫军, 成春芝, 周效信 2011 物理学报 60 054210]

    [7]

    Li P C, Zhou X X 2012 Commun. Theoret. Phys. 57 445

    [8]

    Fu Y Z, Zhao S F, Zhou X X 2012 Chin. Phys. B 21 113101

    [9]

    Li X J, Zhao S F, Zhou X X 2012 Commun. Theoret. Phys. 58 419

    [10]

    Zheng Y H, Zeng Z N, Li R X 2012 Phys. Rev. A 85 023410

    [11]

    Liu J S, Xia C Q, Wang W T, Lu H Y, Wang C, Deng A H, Li W T, Zhang H, Liang X Y, Leng X Y, Lu X M, Wang C, Wang J Z, Nakajima, K, Li R X, Xu Z Z 2011 Phys. Rev. Lett. 107 035001

    [12]

    Petrissa E, Mathias S, Philip S, Jens B, Andre S, Markus S, Harm G, Reinhard D, Ursula K 2008 Nature Phys. 4 565

    [13]

    Adrian N,Claudio C, Mathias S, Reinhard D, Ursula K 2011 Nature Phys. 7 429

    [14]

    Eckle P, Pfeiffer A N, Cirelli C, Staudte A, Dorner R, Muller H G, Buttiker M, Keller U 2008 Science 322 1525

    [15]

    Li W L, Xu W W 2013 Mol. Phys. 111 119

    [16]

    Li W L, Han K L 2013 J. Math. Chem. DOI 10.1007/s10910-013-0145-8

    [17]

    Li W L, Xu W W, Han, K L 2013 J. Theor. Comput. Chem. 12 1250105

    [18]

    Li W L, Xu, W W, Chu T S 2013 Comput. Theoret. Chem. 1004 18

    [19]

    Runge E, Gross E K 1984 Phys. Rev. Lett. 52 997

    [20]

    Calvayrac F, Reinhard P G, Suraud E, Ullrich C A 2000 Phys. Rep. 337 493

    [21]

    Kulander K C 1987 Phys. Rev. A 36 2726

    [22]

    Pindzola M S, Gavras P, Gorczyca T W 1995 Phys. Rev. A 51 3999

    [23]

    Klamroth T 2003 Phys. Rev. B 68 245421

    [24]

    Zanghellini J, Kitzler M, Fabian C, Brabec T, Scrinzi A 2003 Laser Phys. 13 1064

    [25]

    Zanghellini J, Markus K, Thomas B, Scrnzi A 2004 J. Phys. B: At. Mol. Opt. Phys. 37 763

    [26]

    Caillat J, Zhanghellini J, Kitzler M, Koch O, Kreuzer W, Scrinzi A 2005 Phys. Rev. A 71 012712

    [27]

    Kato T, Kono H 2004 Chem. Phys. Lett. 392 533

    [28]

    Kato T, Yamanouchi K 2009 J. Chem. Phys. 131 164118

    [29]

    Nest M, Klamroth T, Saalfrank P 2005 J. Chem. Phys. 122 124102

    [30]

    Nest M, Klamroth T 2005 Phys. Rev. A 72 012710

    [31]

    Nest M 2007 J. Theor. Comput. Chem. 6 563

    [32]

    Nest M 2006 Phys. Rev. A 73 023613

    [33]

    Nest M, Padmanaban R, Saalfrank P 2007 J. Chem. Phys. 126 214106

    [34]

    Alon O E, Streltsov A I, Cederbaum L S 2007 Phys. Rev. A 76 062501

    [35]

    Alon O E, Streltsov A I, Cederbaum L S 2007 J. Chem. Phys. 127 154103

    [36]

    Alon O E, Streltsov A I, Cederbaum L S 2008 Phys. Rev. A 77 033613

    [37]

    Alon O E, Streltsov A I, Cederbaum L S 2009 Phys. Rev. A 79 022503

    [38]

    Streltsov A I, sakmann K, Alon O E, Cederbaum L S 2011 Phys. Rev. A 83 043604

    [39]

    Hochstuhl D, Bonitz M 2011 J. Chem. Phys. 134 084106

    [40]

    Li W L 2013 J. Math. Chem. DOI: 10.1007/s10910-013-0161-8

    [41]

    Duan Z X, Li W L, Qiu M H 2012 J. Chem. Phys. 136 144309

    [42]

    Birkeland T, Nepstad R, Forre M 2010 Phys. Rev. Lett. 104 163002

    [43]

    Meyer H D, Manthe U, Cederbaum L S 1990 Chem. Phys. Lett. 165 73

    [44]

    Meyer H D, Manthe U, Cederbaum L S 1992 J. Chem. Phys. 97 3199

    [45]

    Beck M H, Jackle A, Worth G A, Meyer H D 2000 Phys. Rep. 324 1

    [46]

    Wang H Thoss M 2003 J. Chem. Phys. 119 1289

    [47]

    Wang H, Thoss M 2009 J. Chem. Phys. 131 024114

  • [1]

    Feng L Q, Chu T S 2013 Chin. Phys. B 22 023302

    [2]

    Hu J, Wang M S, Han K L, He G Z 2006 Phys. Rev. A 74 063417

    [3]

    Hu J, Meng Q T, Han K L 2007 Chem. Phys. Lett. 442 17

    [4]

    Guo F M, Chen G, Chen J G, Li S Y, Yang Y 2013 Chin. Phys. B 22 023204

    [5]

    Pan H L, Wang G L, Zhou X X 2011 Acta Phys. Sin. 60 043203 (in Chinese) [潘慧玲,王国利, 周效信2011 物理学报 60 043203]

    [6]

    Cao W J, Cheng C Z, Zhou X X 2011 Acta Phys. Sin. 60 054210 (in Chinese) [曹卫军, 成春芝, 周效信 2011 物理学报 60 054210]

    [7]

    Li P C, Zhou X X 2012 Commun. Theoret. Phys. 57 445

    [8]

    Fu Y Z, Zhao S F, Zhou X X 2012 Chin. Phys. B 21 113101

    [9]

    Li X J, Zhao S F, Zhou X X 2012 Commun. Theoret. Phys. 58 419

    [10]

    Zheng Y H, Zeng Z N, Li R X 2012 Phys. Rev. A 85 023410

    [11]

    Liu J S, Xia C Q, Wang W T, Lu H Y, Wang C, Deng A H, Li W T, Zhang H, Liang X Y, Leng X Y, Lu X M, Wang C, Wang J Z, Nakajima, K, Li R X, Xu Z Z 2011 Phys. Rev. Lett. 107 035001

    [12]

    Petrissa E, Mathias S, Philip S, Jens B, Andre S, Markus S, Harm G, Reinhard D, Ursula K 2008 Nature Phys. 4 565

    [13]

    Adrian N,Claudio C, Mathias S, Reinhard D, Ursula K 2011 Nature Phys. 7 429

    [14]

    Eckle P, Pfeiffer A N, Cirelli C, Staudte A, Dorner R, Muller H G, Buttiker M, Keller U 2008 Science 322 1525

    [15]

    Li W L, Xu W W 2013 Mol. Phys. 111 119

    [16]

    Li W L, Han K L 2013 J. Math. Chem. DOI 10.1007/s10910-013-0145-8

    [17]

    Li W L, Xu W W, Han, K L 2013 J. Theor. Comput. Chem. 12 1250105

    [18]

    Li W L, Xu, W W, Chu T S 2013 Comput. Theoret. Chem. 1004 18

    [19]

    Runge E, Gross E K 1984 Phys. Rev. Lett. 52 997

    [20]

    Calvayrac F, Reinhard P G, Suraud E, Ullrich C A 2000 Phys. Rep. 337 493

    [21]

    Kulander K C 1987 Phys. Rev. A 36 2726

    [22]

    Pindzola M S, Gavras P, Gorczyca T W 1995 Phys. Rev. A 51 3999

    [23]

    Klamroth T 2003 Phys. Rev. B 68 245421

    [24]

    Zanghellini J, Kitzler M, Fabian C, Brabec T, Scrinzi A 2003 Laser Phys. 13 1064

    [25]

    Zanghellini J, Markus K, Thomas B, Scrnzi A 2004 J. Phys. B: At. Mol. Opt. Phys. 37 763

    [26]

    Caillat J, Zhanghellini J, Kitzler M, Koch O, Kreuzer W, Scrinzi A 2005 Phys. Rev. A 71 012712

    [27]

    Kato T, Kono H 2004 Chem. Phys. Lett. 392 533

    [28]

    Kato T, Yamanouchi K 2009 J. Chem. Phys. 131 164118

    [29]

    Nest M, Klamroth T, Saalfrank P 2005 J. Chem. Phys. 122 124102

    [30]

    Nest M, Klamroth T 2005 Phys. Rev. A 72 012710

    [31]

    Nest M 2007 J. Theor. Comput. Chem. 6 563

    [32]

    Nest M 2006 Phys. Rev. A 73 023613

    [33]

    Nest M, Padmanaban R, Saalfrank P 2007 J. Chem. Phys. 126 214106

    [34]

    Alon O E, Streltsov A I, Cederbaum L S 2007 Phys. Rev. A 76 062501

    [35]

    Alon O E, Streltsov A I, Cederbaum L S 2007 J. Chem. Phys. 127 154103

    [36]

    Alon O E, Streltsov A I, Cederbaum L S 2008 Phys. Rev. A 77 033613

    [37]

    Alon O E, Streltsov A I, Cederbaum L S 2009 Phys. Rev. A 79 022503

    [38]

    Streltsov A I, sakmann K, Alon O E, Cederbaum L S 2011 Phys. Rev. A 83 043604

    [39]

    Hochstuhl D, Bonitz M 2011 J. Chem. Phys. 134 084106

    [40]

    Li W L 2013 J. Math. Chem. DOI: 10.1007/s10910-013-0161-8

    [41]

    Duan Z X, Li W L, Qiu M H 2012 J. Chem. Phys. 136 144309

    [42]

    Birkeland T, Nepstad R, Forre M 2010 Phys. Rev. Lett. 104 163002

    [43]

    Meyer H D, Manthe U, Cederbaum L S 1990 Chem. Phys. Lett. 165 73

    [44]

    Meyer H D, Manthe U, Cederbaum L S 1992 J. Chem. Phys. 97 3199

    [45]

    Beck M H, Jackle A, Worth G A, Meyer H D 2000 Phys. Rep. 324 1

    [46]

    Wang H Thoss M 2003 J. Chem. Phys. 119 1289

    [47]

    Wang H, Thoss M 2009 J. Chem. Phys. 131 024114

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出版历程
  • 收稿日期:  2013-01-16
  • 修回日期:  2013-03-05
  • 刊出日期:  2013-06-05

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