[1]
|
A N. Metropolis and S. Ulam, “The Monte Carlo Method,” Journal of the American Statistical Association, Vol. 44, No. 247, 1949, pp. 335-341.
doi:10.1080/01621459.1949.10483310
|
[2]
|
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, “Equation of State Calculations by Fast Computing Machines,” Journal of Chemical Physics, Vol. 21, No. 6, 1953, pp. 1087-1092.
doi:10.1063/1.1699114
|
[3]
|
S. Kirkpatrick, C. D. Gelatt Jr. and M. P. Vecchi, “Optimization by Simulated Annealing,” Science, Vol. 220, No. 8, 1983, pp. 671-680. doi:10.1126/science.220.4598.671
|
[4]
|
S. Kirkpatrick, “Optimization by Simulated Annealing: Quantitative Studies,” Journal of Statistical Physics, Vol. 34, No. 5-6, 1984, pp. 975-986. doi:10.1007/BF01009452
|
[5]
|
H. Szu and R. Hartley, “Fast Simulated Annealing,” Physics Letters A, Vol. 122, No. 3-4, 1987, pp. 157-162. doi:10.1016/0375-9601(87)90796-1
|
[6]
|
S. Geman and D. Geman, “Stochastic Relaxation, Gibbs Distributions, and the Bayesian Restoration of Images,” IEEE Transactions on Pattern Analysis Machine Intelligence, Vol. 6, 1984, pp. 721-741.
doi:10.1109/TPAMI.1984.4767596
|
[7]
|
C. Tsallis and D. A. Stariolo, “Generalized Simulated Annealing,” Physica A, Vol. 233, No. 1-2, 1996, pp. 395-406. doi:10.1016/S0378-4371(96)00271-3
|
[8]
|
C. Tsallis, “Possible Generalization of Boltzmann-Gibbs Statistics,” Journal of Statistical Physics, Vol. 52, 1988, pp. 479-487. doi:10.1007/BF01016429
|
[9]
|
E. M. F. Curado and C. Tsallis, “Generalized Statistical Mechanics: Connection with Thermodynamics,” Journal of Physics A: Mathematical and General, Vol. 24, No. 2, 1991, p. L69; Journal of Physics A: Mathematical and General, Vol. 24, No. 4, 1992, p. 1019 (Corrigendum).
doi:10.1088/0305-4470/25/4/038
|
[10]
|
M. A. Moret, P. G. Pascutti, P. M. Bisch and K. C. Mundim, “Stochastic Molecular Optimization Using Generalized Simulated Annealing,” Journal of Computational Chemistry, Vol. 19, No. 6, 1998, pp. 647-657.
doi:10.1002/(SICI)1096-987X(19980430)19:6<647::AID-JCC6>3.0.CO;2-R
|
[11]
|
M. A. Moret, P. M. Bisch, K. C. Mundim and P. G. Pascutti, “New Stochastic Strategy to Analyze Helix Folding,” Biophysical Journal, Vol. 82, No. 3, 2002, pp. 1123-1132. doi:10.1016/S0006-3495(02)75471-4
|
[12]
|
L. E. Espinola, R. Gargano, K. C. Mundim and J. J. Soares Neto, “The Na+ HF Reactive Probabilities Calculations Using Two Different Potential Energy Surfaces,” Chemical Physics Letters, Vol. 361, No. 3-4, 2002, pp. 271-276. doi:10.1016/S0009-2614(02)00924-7
|
[13]
|
A. F. A. Vilela, J. J. Soares Neto, K. C. Mundim, M. S. P. Mundim and R. Gargano, “Fitting Potential Energy Surface for Reactive Scattering Dynamics through Generalized Simulated Annealing,” Chemical Physics Letters, Vol. 359, No. 5-6, 2002, pp. 420-427.
doi:10.1016/S0009-2614(02)00597-3
|
[14]
|
K. C. Mundim, T. J. Lemaire and A. Bassrei, “Optimization of Non-Linear Gravity Models through Generalized Simulated Annealing,” Physica A, Vol. 252, No. 3-4, 1998, pp. 405-416. doi:10.1016/S0378-4371(97)00634-1
|
[15]
|
K. C. Mundim and D. E. Ellis, “Stochastic Classical Molecular Dynamics Coupled to Functional Density Theory: Applications to Large Molecular Systems,” Brazilian Journal of Physics, Vol. 29, No. 1, 1999, pp. 199-214.
doi:10.1590/S0103-97331999000100018
|
[16]
|
D. E. Ellis, K. C. Mundim, D. Fuks, S. Dorfman and A. Berner, “Interstitial Carbon in Copper: Electronic and Mechanical Properties,” Philosophical Magazine Part B, Vol. 79, No. 10, 1999, pp. 1615-1630.
|
[17]
|
S. Dorfman, D. Fuks, L. A. C. Malbouisson, K. C. Mundim and D. E. Ellis, “Influence of Many-Body Interactions on Resistance of a Grain Boundary with Respect to a Sliding Shift,” International Journal of Quantum Chemistry, Vol. 90, No. 4-5, 2002, pp. 1448-1456.
doi:10.1002/qua.10357
|
[18]
|
M. D. de Andrade, K. C. Mundim and L. A. C. Malbouisson, “GSA Algorithm Applied to Electronic Structure: Hartree-Fock-GSA Method,” International Journal of Quantum Chemistry, Vol. 103, No. 5, 2005, pp. 493-499. doi:10.1002/qua.20580
|
[19]
|
M. D. de Andrade, K. C. Mundim, M. A. C. Nascimento and L. A. C. Malbouisson, “GSA Algorithm Applied to Electronic Structure II: UHF-GSA Method,” International Journal of Quantum Chemistry, Vol. 106, No. 13, 2006, pp. 2700-2705. doi:10.1002/qua.21080
|
[20]
|
M. D. de Andrade, M. A. C. Nascimento, K. C. Mundim, A. M. C. SOBRINHO and L. A. C. Malbouisson, “Atomic Basis Sets Optimization Using the Generalized Simulated Annealing Approach: New Basis Sets for the First Row Elements,” International Journal of Quantum Chemistry, Vol. 108, No. 13, 2008, pp. 2486-2498.
doi:10.1002/qua.21666
|
[21]
|
S. P. Webb, T. Iordanov and S. Hammes-Shiffer, “Multiconfigurational Nuclearelectronic Orbital Approach: Incorporation of Nuclear Quantum Effects in Electronic Structure Calculations,” International Journal of Quantum Chemistry, Vol. 117, No. 9, 2002, pp. 4106-4118.
|
[22]
|
M. V. Pak, C. Swalina, S. P. Webb and S. Hammes-Shiffer, “Application of the Nuclear-Electronic Orbital Method to Hydrogen Transfer Systems: Multiple Centers and Multiconfigurational Wavefunctions,” Chemical Physics, Vol. 304, No. 1-2, 2004, pp. 227-236.
doi:10.1016/j.chemphys.2004.06.009
|
[23]
|
C. Swalina, M. V. Pak and S. Hammes-Shiffer. “Analysis of the Nuclear-Electronic Orbital Method for Model Hydrogen Transfer Systems,” Journal of Chemical Physics, Vol. 123, No. 1, 2005, p. 14303. doi:10.1063/1.1940634
|
[24]
|
A. Reyes, M. V. Pak and S. Hammes-Shiffer, “Investigation of Isotope Effects with the Nuclear-Electronic Orbital Approach,” Journal of Chemical Physics, Vol. 123, No. 6, 2005, p. 64104. doi:10.1063/1.1990116
|
[25]
|
J. H. Skone, M. V. Pak and S. Hammes-Shiffer, “Nuclear-Electronic Orbital Nonorthogonal Configuration Interaction Approach,” Journal of Chemical Physics, Vol. 123, No. 13, 2005, p. 134108. doi:10.1063/1.2039727
|
[26]
|
C. Swalina, M. V. Pak, A. Chakraborty and S. Hammes-Shiffer, “Explicit Dynamical Electron-Proton Correlation in the Nuclear-Electronic Orbital Framework,” Journal of Chemical Physics A, Vol. 110, No. 33, 2006, pp. 9983-9987. doi:10.1021/jp0634297
|
[27]
|
C. C. J. Roothaan, “New Developments in Molecular Orbital Theory,” Reviews of Modern Physics, Vol. 23, No. 2, 1951, pp. 69-89. doi:10.1103/RevModPhys.23.69
|
[28]
|
J. A. Pople and R. K. Nesbet, “Self-Consistent Orbitals for Radicals,” Journal of Chemical Physics, Vol. 22, No. 3, 1954, pp. 571-572. doi:10.1063/1.1740120
|
[29]
|
D. B. Cook, “Handbook of Computational Chemistry,” Oxford University Press, Oxford, 1998, p. 671.
|
[30]
|
A. Szabo and N. S. Ostlund, “Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory,” Dover Publications, New York, 1996, Appendix C, pp. 444.
|
[31]
|
W. H. Adams, “Stability of Hartree-Fock States,” Physical Review, Vol. 127, No. 5, 1962, pp. 1650-1658.
doi:10.1103/PhysRev.127.1650
|
[32]
|
R. E. Stanton, “Multiple Solutions to the Hartree-Fock Problem I. General Treatment of Two-Electron Closed-Shell Systems,” Journal of Chemical Physics, Vol. 48, No. 1, 1968, pp. 258-262. doi:10.1063/1.1667913
|
[33]
|
J. C. Facelli and R. H. Contreras, “A General Relation between the Intrinsic Convergence Properties of SCF Hartree-Fock Calculations and the Stability Conditions of Their Solutions,” Journal of Chemical Physics, Vol. 79, No. 7, 1983, pp. 3421-3423. doi:10.1063/1.446190
|
[34]
|
L. A. C. Malbouisson and J. D. M. Vianna, “An Algebraic Method for Solving Hartree-Fock-Roothaan Equations,” Journal of Chemical Physics, Vol. 87, 1990, pp. 2017-2025.
|
[35]
|
R. M. Teixeira Filho, L. A. C. Malbouisson and J. D. M. Vianna, “An Algebraic Method for Solving Hartree-Fock Equations II. Open-Shell Molecular Systems,” Journal of Chemical Physics, Vol. 90, No. 10, 1993, pp. 1999-2005.
|
[36]
|
L. E. Dardenne, N. Makiuchi, L. A. C. Malbouisson and J. D. M. Vianna, “Multiplicity, Instability, and SCF Convergence Problems in Hartree-Fock Solutions,” Journal of Quantum Chemistry, Vol. 76, No. 5, 2000, pp. 600-610.
doi:10.1002/(SICI)1097-461X(2000)76:5<600::AID-QUA2>3.0.CO;2-3
|
[37]
|
K. N. Kudin, G. E. Scuseria and E. Cancès, “A Black-Box Self-Consistent Field Convergence Algorithm: One Step Closer,” Journal of Chemical Physics, Vol. 116, No. 19, 2002, pp. 8255-8261. doi:10.1063/1.1470195
|
[38]
|
K. P. Huber and G. Herzberg, “Constants of Diatomic Molecules,” Van Nostrand, New York, 1979.
|
[39]
|
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis and J. A. Montgomery, “General Atomic and Molecular Electronic Structure System,” Journal of Computational Chemistry, Vol. 14, No. 11, 1993, pp. 1347-1363.
doi:10.1002/jcc.540141112
|
[40]
|
P. Pulay, “Convergence Acceleration of Iterative Sequences. The Case of SCF Iteration,” Chemical Physics Letters, Vol. 73, No. 2, 1980, pp. 393-398.
doi:10.1016/0009-2614(80)80396-4
|
[41]
|
P. Pulay, “Improved SCF Convergence Acceleration,” Journal of Computational Chemistry, Vol. 3, No. 4, 1982, pp. 556-560. doi:10.1002/jcc.540030413
|
[42]
|
R. McWeeny, “Methods of Molecular Quantum Mechanics,” 2th Edition, Academic Press, London, 1978, p. 255.
|