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Volumn 129, Issue 19, 2008, Pages

Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY;

EID: 56849090319     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3013365     Document Type: Article
Times cited : (19)

References (37)
  • 1
    • 0002773426 scopus 로고
    • 0065-2385 10.1002/9780470143636.ch3.
    • B. J. Berne and G. D. Harp, Adv. Chem. Phys. 0065-2385 10.1002/9780470143636.ch3 17, 63 (1970).
    • (1970) Adv. Chem. Phys. , vol.17 , pp. 63
    • Berne, B.J.1    Harp, G.D.2
  • 4
    • 0001222359 scopus 로고
    • 0021-9606 10.1063/1.1731099, ();, J. Chem. Phys. 0021-9606 10.1063/1.445581 79, 4889 (1983).
    • T. Yamamoto, J. Chem. Phys. 0021-9606 10.1063/1.1731099 33, 281 (1960); W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 0021-9606 10.1063/1.445581 79, 4889 (1983).
    • (1960) J. Chem. Phys. , vol.33 , pp. 281
    • Yamamoto, T.1    Miller, W.H.2    Schwartz, S.D.3    Tromp, J.W.4
  • 5
    • 0001509221 scopus 로고
    • 0021-9606 10.1063/1.455551, ();, J. Chem. Phys. 0021-9606 10.1063/1.455061 89, 2170 (1988);, Phys. Rev. A 1050-2947 10.1103/PhysRevA.41. 5709 41, 5709 (1990).
    • J. D. Doll, T. L. Beck, and D. L. Freeman, J. Chem. Phys. 0021-9606 10.1063/1.455551 89, 5753 (1988); N. Makri and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.455061 89, 2170 (1988); C. H. Mak and D. Chandler, Phys. Rev. A 1050-2947 10.1103/PhysRevA.41.5709 41, 5709 (1990).
    • (1988) J. Chem. Phys. , vol.89 , pp. 5753
    • Doll, J.D.1    Beck, T.L.2    Freeman, D.L.3    Makri, N.4    Miller, W.H.5    Mak, C.H.6    Chandler, D.7
  • 6
    • 4243314779 scopus 로고
    • 1050-2947 10.1103/PhysRevA.44.2352.
    • C. H. Mak and D. Chandler, Phys. Rev. A 1050-2947 10.1103/PhysRevA.44. 2352 44, 2352 (1991).
    • (1991) Phys. Rev. A , vol.44 , pp. 2352
    • Mak, C.H.1    Chandler, D.2
  • 7
    • 0001446021 scopus 로고
    • 0021-9606 10.1063/1.463327.
    • M. Topaler and N. Makri, J. Chem. Phys. 0021-9606 10.1063/1.463327 97, 9001 (1992).
    • (1992) J. Chem. Phys. , vol.97 , pp. 9001
    • Topaler, M.1    Makri, N.2
  • 8
    • 36449000988 scopus 로고
    • 0021-9606 10.1063/1.468244.
    • M. Topaler and N. Makri, J. Chem. Phys. 0021-9606 10.1063/1.468244 101, 7500 (1994).
    • (1994) J. Chem. Phys. , vol.101 , pp. 7500
    • Topaler, M.1    Makri, N.2
  • 9
    • 36449001935 scopus 로고
    • 0021-9606 10.1063/1.467175, ();, J. Chem. Phys. 0021-9606 10.1063/1.468503 101, 6157 (1994);, J. Chem. Phys. 0021-9606 10.1063/1.468400 101, 6184 (1994).
    • J. Cao and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.467175 100, 5093 (1994); J. Cao and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.468503 101, 6157 (1994); J. Cao and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.468400 101, 6184 (1994).
    • (1994) J. Chem. Phys. , vol.100 , pp. 5093
    • Cao, J.1    Voth, G.A.2    Cao, J.3    Voth, G.A.4    Cao, J.5    Voth, G.A.6
  • 10
    • 36449006832 scopus 로고
    • 0021-9606 10.1063/1.467176.
    • J. Cao and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.467176 100, 5106 (1994).
    • (1994) J. Chem. Phys. , vol.100 , pp. 5106
    • Cao, J.1    Voth, G.A.2
  • 11
    • 36448999242 scopus 로고
    • 0021-9606 10.1063/1.468399.
    • J. Cao and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.468399 101, 6168 (1994).
    • (1994) J. Chem. Phys. , vol.101 , pp. 6168
    • Cao, J.1    Voth, G.A.2
  • 12
    • 0000491647 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.479514, ();, J. Chem. Phys. 0021-9606 10.1063/1.479515 111, 2371 (1999).
    • S. Jang and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.479514 111, 2357 (1999); S. Jang and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.479515 111, 2371 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 2357
    • Jang, S.1    Voth, G.A.2    Jang, S.3    Voth, G.A.4
  • 13
    • 0035810449 scopus 로고    scopus 로고
    • 1089-5639 10.1021/jp003712k, ();, J. Chem. Phys. 0021-9606 10.1063/1.478571 110, 6635 (1999);, J. Chem. Phys. 0021-9606 10.1063/1.2395941 125, 224104 (2006);, J. Chem. Phys. 0021-9606 10.1063/1.2774990 127, 114506 (2007);, J. Chem. Phys. 0021-9606 10.1063/1.2743023 126, 234110 (2007);, J. Chem. Phys. 0021-9606 10.1063/1.1472518 116, 9207 (2002);, J. Phys. Chem. A 1089-5639 10.1021/jp0308615 108, 806 (2004);, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.0501127102 102, 4230 (2005).
    • W. H. Miller, J. Phys. Chem. A 1089-5639 10.1021/jp003712k 105, 2942 (2001); X. Sun and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.478571 110, 6635 (1999); J. Liu and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.2395941 125, 224104 (2006); J. Liu and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.2774990 127, 114506 (2007); J. Liu and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.2743023 126, 234110 (2007); N. Makri and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.1472518 116, 9207 (2002); N. Makri, J. Phys. Chem. A 1089-5639 10.1021/jp0308615 108, 806 (2004); A. Nakayama and N. Makri, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.0501127102 102, 4230 (2005).
    • (2001) J. Phys. Chem. A , vol.105 , pp. 2942
    • Miller, W.H.1    Sun, X.2    Miller, W.H.3    Liu, J.4    Miller, W.H.5    Liu, J.6    Miller, W.H.7    Liu, J.8    Miller, W.H.9    Makri, N.10    Miller, W.H.11    Makri, N.12    Nakayama, A.13    Makri, N.14
  • 14
    • 42149186293 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2889945.
    • J. Liu and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.2889945 128, 144511 (2008).
    • (2008) J. Chem. Phys. , vol.128 , pp. 144511
    • Liu, J.1    Miller, W.H.2
  • 15
    • 0035945110 scopus 로고    scopus 로고
    • 0031-9007 10.1103/PhysRevLett.87.265702, ();, J. Chem. Phys. 0021-9606 10.1063/1.1458545 116, 6271 (2002).
    • D. R. Reichman and E. Rabani, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.87.265702 87, 265702 (2001); D. R. Reichman and E. Rabani, J. Chem. Phys. 0021-9606 10.1063/1.1458545 116, 6271 (2002).
    • (2001) Phys. Rev. Lett. , vol.87 , pp. 265702
    • Reichman, D.R.1    Rabani, E.2    Reichman, D.R.3    Rabani, E.4
  • 18
    • 0141453121 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1595638, ();, J. Chem. Phys. 0021-9606 10.1063/1.1888576 122, 174104 (2005).
    • A. Horikoshi and K. Kinugawa, J. Chem. Phys. 0021-9606 10.1063/1.1595638 119, 4629 (2003); A. Horikoshi and K. Kinugawa, J. Chem. Phys. 0021-9606 10.1063/1.1888576 122, 174104 (2005).
    • (2003) J. Chem. Phys. , vol.119 , pp. 4629
    • Horikoshi, A.1    Kinugawa, K.2    Horikoshi, A.3    Kinugawa, K.4
  • 20
    • 33749627344 scopus 로고    scopus 로고
    • 1089-5647 10.1021/jp060073q.
    • V. Krishna and G. A. Voth, J. Phys. Chem. B 1089-5647 10.1021/jp060073q 110, 18953 (2006).
    • (2006) J. Phys. Chem. B , vol.110 , pp. 18953
    • Krishna, V.1    Voth, G.A.2
  • 21
    • 0344898992 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1613636, ();, J. Chem. Phys. 0021-9606 10.1063/1.1780951 121, 6412 (2004);, J. Chem. Phys. 0021-9606 10.1063/1.2386157 125, 184507 (2006);, J. Chem. Phys. 127, 074506 (2007). 0021-9606
    • Q. Shi and E. Geva, J. Chem. Phys. 0021-9606 10.1063/1.1613636 119, 9030 (2003); T. D. Hone and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.1780951 121, 6412 (2004); F. Paesani, W. Zhang, D. A. Case, T. E. Cheatham III, and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.2386157 125, 184507 (2006); F. Paesani, S. Iuchi, and G. A. Voth, J. Chem. Phys. 127, 074506 (2007). 0021-9606
    • (2003) J. Chem. Phys. , vol.119 , pp. 9030
    • Shi, Q.1    Geva, E.2    Hone, T.D.3    Voth, G.A.4    Paesani, F.5    Zhang, W.6    Case, D.A.7    Iii, C.E.T.8    Voth, G.A.9    Paesani, F.10    Iuchi, S.11    Voth, G.A.12
  • 22
    • 4244100748 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.55.1204, ();, Inverse Probl. 0266-5611 10.1088/0266-5611/4/3/011 4, 705 (1988);, Comput. Chem. (Oxford) 0097-8485 10.1016/0097-8485(87)80015-3 11, 163 (1987);, Math. Comput. 0025-5718 10.2307/2153489 64, 1193 (1995);, Inverse Probl. 0266-5611 10.1088/0266-5611/7/ 3/004 7, 355 (1991);, Inverse Probl. 0266-5611 10.1088/0266-5611/10/1/005 10, 55 (1994).
    • H. B. Schüttler and D. J. Scalapino, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.55.1204 55, 1204 (1985); W. A. Essah and L. M. Delves, Inverse Probl. 0266-5611 10.1088/0266-5611/4/3/011 4, 705 (1988); J. Aubard, P. Levoir, A. Denis, and P. Claverie, Comput. Chem. (Oxford) 0097-8485 10.1016/0097-8485(87)80015-3 11, 163 (1987); C. Cunha and F. Viloche, Math. Comput. 0025-5718 10.2307/2153489 64, 1193 (1995); P. Brianzi and M. Frontini, Inverse Probl. 0266-5611 10.1088/0266-5611/7/3/004 7, 355 (1991); P. Brianzi, Inverse Probl. 0266-5611 10.1088/0266-5611/10/1/005 10, 55 (1994).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 1204
    • Schüttler, H.B.1    Scalapino, D.J.2    Essah, W.A.3    Delves, L.M.4    Aubard, J.5    Levoir, P.6    Denis, A.7    Claverie, P.8    Cunha, C.9    Viloche, F.10    Brianzi, P.11    Frontini, M.12    Brianzi, P.13
  • 23
    • 0000897350 scopus 로고
    • 0163-1829 10.1103/PhysRevB.44.6011, ();, Phys. Rev. B 0163-1829 10.1103/PhysRevB.41.2380 41, 2380 (1990);, J. Chem. Phys. 0021-9606 10.1063/1.463411 97, 8415 (1992).
    • J. E. Gubernatis, M. Jarrell, R. N. Silver, and D. S. Sivia, Phys. Rev. B 0163-1829 10.1103/PhysRevB.44.6011 44, 6011 (1991); R. N. Silver, D. S. Sivia, and J. E. Gubernatis, Phys. Rev. B 0163-1829 10.1103/PhysRevB.41.2380 41, 2380 (1990); M. Caffarel and D. M. Ceperley, J. Chem. Phys. 0021-9606 10.1063/1.463411 97, 8415 (1992).
    • (1991) Phys. Rev. B , vol.44 , pp. 6011
    • Gubernatis, J.E.1    Jarrell, M.2    Silver, R.N.3    Sivia, D.S.4    Silver, R.N.5    Sivia, D.S.6    Gubernatis, J.E.7    Caffarel, M.8    Ceperley, D.M.9
  • 24
  • 25
    • 0000848733 scopus 로고    scopus 로고
    • 1063-651X 10.1103/PhysRevE.53.6504.
    • J. Bonča and J. E. Gubernatis, Phys. Rev. E 1063-651X 10.1103/PhysRevE.53.6504 53, 6504 (1996).
    • (1996) Phys. Rev. e , vol.53 , pp. 6504
    • Bonča, J.1    Gubernatis, J.E.2
  • 29
    • 0001636492 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.480028.
    • G. Krilov and B. J. Berne, J. Chem. Phys. 0021-9606 10.1063/1.480028 111, 9147 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 9147
    • Krilov, G.1    Berne, B.J.2
  • 31
    • 56849103171 scopus 로고    scopus 로고
    • 0370-1573 10.1016/0370-1573(95)00074-7.
    • M. Jarrell and J. E. Gubernatis, Phys. Rep. 0370-1573 10.1016/0370-1573(95)00074-7 269, 133 (1996).
    • (1996) Phys. Rep. , vol.269 , pp. 133
    • Jarrell, M.1    Gubernatis, J.E.2
  • 33
    • 0025288513 scopus 로고
    • 0175-7571 10.1007/BF02427376.
    • R. Bryan, Eur. Biophys. J. 0175-7571 10.1007/BF02427376 18, 165 (1990).
    • (1990) Eur. Biophys. J. , vol.18 , pp. 165
    • Bryan, R.1
  • 34
    • 56849094061 scopus 로고
    • (Prentice-Hall, Englewood, NJ);, SIAM J. Math. Anal. 0036-1410 10.1137/0501006, (1970).
    • C. L. Lawson and R. J. Hanson, Solving Least Squares Problems (Prentice-Hall, Englewood, NJ, 1974); K. Miller, SIAM J. Math. Anal. 0036-1410 10.1137/0501006 1, 52 (1970).
    • (1974) Solving Least Squares Problems , vol.1 , pp. 52
    • Lawson, C.L.1    Hanson, R.J.2    Miller, K.3
  • 36
    • 38049093422 scopus 로고    scopus 로고
    • 0009-2614 10.1016/j.cplett.2007.11.091.
    • M. Shiga and A. Nakayama, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2007.11.091 451, 175 (2008).
    • (2008) Chem. Phys. Lett. , vol.451 , pp. 175
    • Shiga, M.1    Nakayama, A.2


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