×

A finite difference Hartree-Fock program for atoms and diatomic molecules. (English) Zbl 1302.81006

Summary: The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (\(\alpha_{zz}\), \(\beta_{zzz}\), \(\gamma_{zzzz}\), \(A_{z,zz}\), \(B_{zz,zz}\)) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic.

MSC:

81-04 Software, source code, etc. for problems pertaining to quantum theory
81Q05 Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics
65M06 Finite difference methods for initial value and initial-boundary value problems involving PDEs

Software:

2dhf; SRIM
PDFBibTeX XMLCite
Full Text: DOI

References:

[1] Jensen, F., Introduction to Computational Chemistry (1999), Wiley: Wiley New York
[2] Albasiny, E. L.; Cooper, J. R.A., Mol. Phys., 4, 353-358 (1961)
[3] Albasiny, E. L.; Cooper, J. R.A., Proc. Phys. Soc., 82, 289-303 (1963)
[4] Albasiny, E. L.; Cooper, J. R.A., Proc. Phys. Soc., 85, 1133-1142 (1965)
[5] Albasiny, E. L.; Cooper, J. R.A., Proc. Phys. Soc., 88, 315-323 (1966)
[6] Keefer, J. A.; Su Fu, J. K.; Belford, R. L., J. Chem. Phys., 50, 160-173 (1969)
[7] Becke, A. D.; Dickson, R. M., J. Chem. Phys., 89, 2993-2997 (1988)
[8] Becke, A. D.; Dickson, R. M., J. Chem. Phys., 92, 3610-3612 (1990)
[9] Dickson, R. M.; Becke, A. D., J. Chem. Phys., 99, 3898-3905 (1993)
[10] Shiozaki, T.; Hirata, S., Phys. Rev. A, 76, 040503 (2007)
[11] McCullough, E. A., Chem. Phys. Lett., 24, 55-58 (1974)
[12] McCullough, E. A., Comput. Phys. Rep., 4, 265-312 (1986)
[13] Becke, A. D., J. Chem. Phys., 76, 6037-6045 (1982)
[14] Becke, A. D., J. Chem. Phys., 78, 4787-4788 (1983)
[15] Becke, A. D., Int. J. Quantum Chem., 27, 585 (1985)
[16] Becke, A. D., Phys. Rev. A, 33, 2786 (1986)
[17] Artemyev, A. N.; Ludeña, E. V.; Karasiev, V.; Hernandez, A. J., J. Comput. Chem., 25, 368-374 (2003)
[18] Heinemann, D.; Kolb, D.; Fricke, B., Chem. Phys. Lett., 137, 180-182 (1987)
[19] Heinemann, D.; Fricke, B.; Kolb, D., Phys. Rev. A, 38, 4994-5001 (1988)
[20] Heinemann, D.; Rosén, A.; Fricke, B., Phys. Scr., 42, 692-696 (1990)
[22] Hackel, S.; Heinemann, D.; Kolb, D.; Fricke, B., Chem. Phys. Lett., 206, 91-95 (1993)
[23] Yang, L.; Heinemann, D.; Kolb, D., Chem. Phys. Lett., 178, 213 (1991)
[24] Yang, L.; Heinemann, D.; Kolb, D., Chem. Phys. Lett., 192, 499 (1992)
[25] Düsterhöft, C.; Yang, L.; Heinemann, D.; Kolb, D., Chem. Phys. Lett., 229, 667-670 (1994)
[26] Sundholm, D., Comput. Phys. Commun., 49, 409 (1988)
[27] Sundholm, D.; Olsen, J.; Malmqvist, P.; Roos, B. O., (Defranceschi, M.; Delhalle, J., Numerical Determination of the Electronic Structure of Atoms Diatomic and Polyatomic Molecules. Numerical Determination of the Electronic Structure of Atoms Diatomic and Polyatomic Molecules, NATO ASI Series, Series C: Mathematical and Physical Sciences, vol. 271 (1989), Kluwer Academic Publishers: Kluwer Academic Publishers Dordrecht), 329-334
[29] Morrison, J. C.; Wolf, T.; Bialecki, B.; Weather, G. F.; Larson, L., Mol. Phys., 98, 1175-1184 (2000)
[30] Morrison, J. C.; Boyd, S.; Marsano, L.; Bialecki, B.; Ericsson, T.; Santos, J. P., Commun. Comput. Phys., 5, 959-985 (2009)
[31] Laaksonen, L.; Pyykkö, P.; Sundholm, D., Comput. Phys. Rep., 4, 313-344 (1986)
[32] Davstad, K., J. Chem. Phys., 99, 33-38 (1992)
[33] Beck, T., Rev. Modern Phys., 72, 1041-1080 (2000)
[34] Arias, T. A., Rev. Modern Phys., 71, 267 (1999)
[35] Kobus, J., Chem. Phys. Lett., 202, 7-12 (1993)
[36] Kobus, J., Comput. Phys. Commun., 78, 247-255 (1994)
[37] Kobus, J., Adv. Quantum Chem., 28, 1-14 (1997)
[38] Kobus, J.; Laaksonen, L.; Sundholm, D., Comput. Phys. Commun., 98, 346-358 (1996)
[39] Kobus, J., (Wilson, S.; Bernath, P. F.; McWeeny, R., Handbook of Molecular Physics and Quantum Chemistry, vol. 2 (2003), Wiley: Wiley Chichester), (chapter 9)
[40] Moncrieff, D.; Wilson, S., Chem. Phys. Lett., 209, 423-426 (1993)
[41] Moncrieff, D.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 26, 1605-1616 (1993)
[42] Kobus, J.; Moncrieff, D.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 27, 2867-2875 (1994)
[43] Kobus, J.; Moncrieff, D.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 27, 5139-5147 (1994)
[44] Kobus, J.; Moncrieff, D.; Wilson, S., Mol. Phys., 86, 1315-1330 (1995)
[45] Moncrieff, D.; Kobus, J.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 28, 4555-4557 (1995)
[46] Moncrieff, D.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 29, 2425-2451 (1996)
[47] Moncrieff, D.; Kobus, J.; Wilson, S., Mol. Phys., 93, 713-725 (1998)
[48] Kobus, J.; Moncrieff, D.; Wilson, S., Mol. Phys., 96, 1559-1567 (1999)
[49] Kobus, J.; Moncrieff, D.; Wilson, S., Phys. Rev. A, 62 (2000), 062503/1-9
[50] Kobus, J.; Moncrieff, D.; Wilson, S., Mol. Phys., 98, 401-408 (2000)
[51] Kobus, J.; Moncrieff, D.; Wilson, S., Mol. Phys., 100, 499-508 (2002)
[52] Kobus, J.; Moncrieff, D.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 34, 5127-5143 (2001)
[53] Kobus, J.; Moncrieff, D.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 37, 571-585 (2004)
[54] Kobus, J.; Moncrieff, D.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 40, 877-896 (2007)
[55] Kobus, J., Comp. Lett., 3, 71-113 (2007)
[57] Halkier, A.; Klopper, W.; Halgaker, T.; Jørgensen, P., J. Chem. Phys., 111, 4424-4430 (1999)
[58] Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Olsen, J., Chem. Phys. Lett., 302, 437-446 (1999)
[59] Aa Christensen, K.; Jensen, F., Chem. Phys. Lett., 317, 400-403 (2000)
[60] Jensen, F., J. Chem. Phys., 110, 6601-6605 (1999)
[61] Jensen, F., Theor. Chem. Acc., 104, 484-490 (2000)
[62] Jensen, F., J. Chem. Phys., 115, 9113 (2001)
[63] Jensen, F., J. Chem. Phys., 116, 7372-7379 (2002)
[64] Jensen, F., J. Chem. Phys., 117, 9234-9240 (2002)
[65] Shahbazian, S.; Zahedi, M., Theor. Chem. Acc., 113, 152-160 (2005)
[66] Williams, T. G.; DeYonker, N. J.; Wilson, A. K., J. Chem. Phys., 128, 044101 (2008)
[67] Balabanov, N. B.; Peterson, K. A., J. Chem. Phys., 123, 064107 (2005)
[68] Helgakier, A.; Klopper, W.; Koch, H.; Noga, J., J. Chem. Phys., 106, 9639 (1997)
[69] Zhong, S.; Barnes, E. C.; Petersson, G. A., J. Chem. Phys., 129, 184116 (2008)
[70] Jensen, F., Theor. Chem. Acc., 113, 187-190 (2005)
[71] Halkier, S. C.A., Chem. Phys. Lett., 346, 329-333 (2001)
[72] Pawłowski, F.; Jørgensen, P.; Hättig, C., Chem. Phys. Lett., 391, 27-32 (2004)
[73] Styszyński, J., Chem. Phys. Lett., 317, 351-359 (2000)
[74] Styszyński, J.; Kobus, J., Chem. Phys. Lett., 369, 441-448 (2003)
[75] Matito, E.; Kobus, J.; Styszyński, J., Chem. Phys., 321, 277-284 (2005)
[76] Roy, A. K.; Thakkar, A. J., Chem. Phys. Lett., 362, 428-434 (2002)
[77] Ziegler, J. F.; Biersack, J. P.; Littmark, U., The Stopping and Range of Ions in Solids (1985), Pergamon: Pergamon New York
[78] Nordlund, K.; Runeberg, N.; Sundholm, D., Nucl. Instrum. Meth. B, 132, 45-54 (1997)
[79] Pruneda, J.; Artacho, E., Phys. Rev. B, 70 (2004)
[80] Kuzmin, V., Nuclear Instrum. Methods Phys. Res. Sec. B, 249, 113-117 (2006)
[81] Kuzmin, V., Surf. Coat. Technol., 201, 8388-8392 (2007)
[82] Madsen, C. B.; Madsen, L. B., Phys. Rev. A, 74, 023403 (2006)
[83] Liu, S.; López-Boada, V. K.R.; De Proft, F., Int. J. Quantum Chem., 69, 513-522 (1998)
[84] Ludeña, E. V.; López-Boada, V. V.K. R.; Valderrama, E.; Maldonado, J., J. Comput. Chem., 20, 155-183 (1999)
[85] Karasiev, V. V., J. Mol. Struct. (THEOCHEM), 493, 21-28 (1999)
[86] Karasiev, V. V.; Ludeña, E. V.; Artemyev, A. N., Phys. Rev. A, 62, 062510 (2000)
[87] Karasiev, V. V.; Ludeña, E. V., Phys. Rev. A, 65, 062510 (2002)
[88] Karasiev, V. V.; Ludeña, E. V., Phys. Rev. A, 65, 032515 (2002)
[89] Karasiev, V. V., J. Chem. Phys., 118, 8576-8583 (2003)
[90] Karasiev, V. V.; Trickey, S. B.; Harris, F. E., Chem. Phys., 330, 216-223 (2006)
[91] Kobus, J.; Quiney, H.; Wilson, S., J. Phys. B: At. Mol. Opt. Phys., 34, 2045-2056 (2001)
[92] Dziubak, T.; Matulewski, J., pra, 79, 043404 (2009)
[94] Stoer, J.; Bulirsch, R., Introduction to Numerical Analysis (1980), Springer-Verlag: Springer-Verlag New York · Zbl 0423.65002
[95] Bickley, W. G., Math. Gazzette, 25, 19 (1941)
[97] Power, J. D., Philos. Trans. R. Soc. London Ser. A, 274, 663 (1973)
[98] Fischer, C. F., The Hartree-Fock Method for Atoms. A Numerical Approach (1977), Wiley: Wiley New York
[99] Fischer, C. F., Comput. Phys. Commun., 64, 431-454 (1996)
[100] Blackford, L. S.; Demmel, J.; Dongarra, J.; Duff, I.; Hammarling, S.; Henry, G.; Heroux, M.; Kaufman, L.; Lumsdaine, A.; Petitet, A.; Pozo, R.; Remington, K.; Whaley, R. C., ACM Trans. Math. Software, 28-2, 135-151 (2002)
[101] Becke, A. D., Phys. Rev. A, 88, 3098-3100 (1988)
[102] Lee, C.; Yang, W.; Parr, R., Phys. Rev. B, 37, 785-789 (1988)
[103] Vosko, S. H.; Wilk, L.; Nusair, M., Canad. J. Phys., 58, 1200 (1980)
[104] Schwarz, K., Phys. Rev. B, 5, 2466-2468 (1972)
[105] Green, A. E.S.; Sellin, D. L.; Zachor, A. S., Phys. Rev., 184, 1-9 (1969)
[106] Buckingham, A. D., Adv. Chem. Phys., 12, 107 (1967)
[107] McLean, A. D.; Yoshimine, M., J. Chem. Phys., 47, 1927 (1967)
[108] Maroulis, G., J. Chem. Phys., 118, 2673-2687 (2003)
[109] Wapstra, A. H.; Audi, G., Nuclear Phys. A, 432, 1-54 (1983)
[110] Audi, G.; Wapstra, A. H., Nuclear Phys. A, 565, 1-65 (1993)
[111] Johnson, B. G.; Gill, P. M.W.; Pople, J. A., J. Chem. Phys., 98, 5612-5626 (1993)
This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. In some cases that data have been complemented/enhanced by data from zbMATH Open. This attempts to reflect the references listed in the original paper as accurately as possible without claiming completeness or a perfect matching.