메뉴 건너뛰기




Volumn 41, Issue 3-4, 2001, Pages 407-414

Searching minima of an N-dimensional surface: a robust valley following method

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; DIFFERENTIAL EQUATIONS; FUNCTION EVALUATION; INTERFACIAL ENERGY; ITERATIVE METHODS; MATRIX ALGEBRA; OPTIMIZATION; POLYNOMIALS;

EID: 0035251846     PISSN: 08981221     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0898-1221(00)00283-2     Document Type: Article
Times cited : (13)

References (28)
  • 1
    • 0001407648 scopus 로고    scopus 로고
    • Searching for saddle points of potential energy surfaces by following a reduced gradient
    • W. Quapp, M. Hirsch, O. Imig and D. Heidrich, Searching for saddle points of potential energy surfaces by following a reduced gradient, J. Computat. Churn. 19, 1087-1100, (1998).
    • (1998) J. Computat. Churn. , vol.19 , pp. 1087-1100
    • Quapp, W.1    Hirsch, M.2    Imig, O.3    Heidrich, D.4
  • 2
    • 0032509027 scopus 로고    scopus 로고
    • Bifurcation of reaction pathways: The set of valley-ridge-inflection points of a simple 3-dimensional potential energy surface
    • W. Quapp, M. Hirsch and D. Heidrich, Bifurcation of reaction pathways: The set of valley-ridge-inflection points of a simple 3-dimensional potential energy surface, Theoret. Chem. Ace. 100, 285-299, (1998).
    • (1998) Theoret. Chem. Ace. , vol.100 , pp. 285-299
    • Quapp, W.1    Hirsch, M.2    Heidrich, D.3
  • 3
    • 0033485682 scopus 로고    scopus 로고
    • The set of valley-ridge-inflection points of the potential energy surface of the water molecule
    • M. Hirsch, W. Quapp and D. Heidrich, The set of valley-ridge-inflection points of the potential energy surface of the water molecule, Phys. Chem. Chem. Phys. 1. 5291-5299, (1999).
    • (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 5291-5299
    • Hirsch, M.1    Quapp, W.2    Heidrich, D.3
  • 4
    • 0004465903 scopus 로고
    • A formulation of the reaction coordinate
    • K. Fukui, A formulation of the reaction coordinate, J. Phys. Chem. 74, 4161-4163, (1974).
    • (1974) J. Phys. Chem. , vol.74 , pp. 4161-4163
    • Fukui, K.1
  • 5
    • 0001287475 scopus 로고
    • Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems
    • W. Quapp and D. Heidrich, Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems, Theoret. Chim. Acta 66, 245-260, (1984).
    • (1984) Theoret. Chim. Acta , vol.66 , pp. 245-260
    • Quapp, W.1    Heidrich, D.2
  • 7
    • 0000135049 scopus 로고
    • The local definition of the optimum ascent path on a multidimensional potential energy surface and its practical application for the location of saddle points
    • M.V. Basilevsky and A.G. Shamov, The local definition of the optimum ascent path on a multidimensional potential energy surface and its practical application for the location of saddle points, Chem. Phys. 60, 347-358, (1981).
    • (1981) Chem. Phys. , vol.60 , pp. 347-358
    • Basilevsky, M.V.1    Shamov, A.G.2
  • 8
    • 0000839583 scopus 로고
    • The topography of potential energy surfaces
    • M.V. Basilevsky, The topography of potential energy surfaces, Chem. Phys. 60, 337-346, (1981).
    • (1981) Chem. Phys. , vol.60 , pp. 337-346
    • Basilevsky, M.V.1
  • 10
    • 0000833316 scopus 로고
    • Gradient extremals and valley floor bifurcation on potential energy surfaces
    • W. Quapp, Gradient extremals and valley floor bifurcation on potential energy surfaces, Theoret. Chim. Acta 75, 447-460, (1989).
    • (1989) Theoret. Chim. Acta , vol.75 , pp. 447-460
    • Quapp, W.1
  • 11
    • 0003274263 scopus 로고
    • Properties of chemically interesting potential energy surfaces
    • Springer, Berlin
    • D. Heidrich, W. Kliesch and W. Quapp, Properties of chemically interesting potential energy surfaces, In Lecture Notes in Chemistry, Vol. 56, Springer, Berlin, (1991).
    • (1991) Lecture Notes in Chemistry , vol.56
    • Heidrich, D.1    Kliesch, W.2    Quapp, W.3
  • 12
    • 0000560754 scopus 로고
    • Gradient extremals and steepest descent lines on potential energy surfaces
    • J.-Q. Sun and K. Ruedenberg, Gradient extremals and steepest descent lines on potential energy surfaces, J. Chem. Phys. 98, 9707-9714, (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 9707-9714
    • Sun, J.-Q.1    Ruedenberg, K.2
  • 14
    • 36449003859 scopus 로고
    • Locating transition structures by mode following: A comparison of 6 methods on the Arg Lennard-Jones potential
    • F. Jensen, Locating transition structures by mode following: A comparison of 6 methods on the Arg Lennard-Jones potential, J. Chem. Phys. 102, 6706-6718, (1995).
    • (1995) J. Chem. Phys. , vol.102 , pp. 6706-6718
    • Jensen, F.1
  • 15
    • 0000207218 scopus 로고
    • Gradient fields of potential energy surfaces
    • K. Ruedenberg and J.-Q. Sun, Gradient fields of potential energy surfaces, J. Chem. Phys. 100, 5836-5848, (1994).
    • (1994) J. Chem. Phys. , vol.100 , pp. 5836-5848
    • Ruedenberg, K.1    Sun, J.-Q.2
  • 20
    • 0001723141 scopus 로고
    • An automatic method for finding the greatest or least value of a function
    • H.H. Rosenbrock, An automatic method for finding the greatest or least value of a function, The Computer Journ. 3, 175-184, (1960);
    • (1960) The Computer Journ. , vol.3 , pp. 175-184
    • Rosenbrock, H.H.1
  • 21
    • 33646336130 scopus 로고
    • Edited by L.C.W. Dixon and G.P. Szegö, North-Holland, Amsterdam
    • cf. Towards Global Optimization, Part 2, (Edited by L.C.W. Dixon and G.P. Szegö), p. 84, North-Holland, Amsterdam, (1975).
    • (1975) Towards Global Optimization, Part 2 , pp. 84
  • 22
    • 85050535270 scopus 로고
    • Optimization methods in computational chemistry
    • Edited by K.B. Lipkowitz and D.B. Boyd, VCH Publishers, New York
    • T. Schlick, Optimization methods in computational chemistry, In Reviews in Computational Chemistry, Vol. III, (Edited by K.B. Lipkowitz and D.B. Boyd), pp. 1-71, VCH Publishers, New York, (1992).
    • (1992) Reviews in Computational Chemistry , vol.3 , pp. 1-71
    • Schlick, T.1
  • 23
    • 0041567663 scopus 로고
    • The Computational Science Education Project, Mathematical Optimization, http://csep1phy.ornl. gov/CSEP/MO/NODE11B.html, (1995).
    • (1995) Mathematical Optimization
  • 24
    • 0000137128 scopus 로고
    • Widely convergent methods for finding multiple solutions of simultaneous nonlinear equations
    • F.H. Branin, Jr., Widely convergent methods for finding multiple solutions of simultaneous nonlinear equations, IBM J. Res. Develop. 16, 504-522, (1972).
    • (1972) IBM J. Res. Develop. , vol.16 , pp. 504-522
    • Branin Jr., F.H.1
  • 25
    • 36749108766 scopus 로고
    • Valleys and fall lines on a Riemannian manifold
    • D.J. Rowe and A. Ryman, Valleys and fall lines on a Riemannian manifold, J. Math. Phys. 23, 732-735, (1982).
    • (1982) J. Math. Phys. , vol.23 , pp. 732-735
    • Rowe, D.J.1    Ryman, A.2
  • 26
    • 0033560128 scopus 로고    scopus 로고
    • Transition state structural refinement with GRACE and CHARMM: Flexible QM/MM modeling for lactate dehydrogenase
    • A.J. Turner, V. Moliner and I.H. Williams, Transition state structural refinement with GRACE and CHARMM: Flexible QM/MM modeling for lactate dehydrogenase, Phys. Chem. Chem. Phys. 1, 1323-1331, (1999).
    • (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 1323-1331
    • Turner, A.J.1    Moliner, V.2    Williams, I.H.3
  • 27
    • 0033894467 scopus 로고    scopus 로고
    • Distributed evolutionary optimization, in Manifold: Rosenbrock's function case study
    • P. Bouvry, F. Arbab and F. Seredynski, Distributed evolutionary optimization, in Manifold: Rosenbrock's function case study, Inform. Sci. 122, 141-159, (2000).
    • (2000) Inform. Sci. , vol.122 , pp. 141-159
    • Bouvry, P.1    Arbab, F.2    Seredynski, F.3
  • 28
    • 85031528324 scopus 로고    scopus 로고
    • Following the streambed reaction on potential energy surfaces: A new robust method
    • submitted
    • W. Quapp, M. Hirsch and D. Heidrich, Following the streambed reaction on potential energy surfaces: A new robust method, Theoret. Chem. Ace., (submitted).
    • Theoret. Chem. Ace.
    • Quapp, W.1    Hirsch, M.2    Heidrich, D.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.