Improved Variational Calculations with Atomic Energy Functional Using an Additional Restriction on the Density

Glossman, M. Daniel; Castro, Eduardo A.

doi:10.1007/978-1-4612-3136-3_22

Improved Variational Calculations with Atomic Energy Functional Using an Additional Restriction on the Density

M. Daniel Glossman &
Eduardo A. Castro

Chapter

273 Accesses

Abstract

The main aim of density functional theory (Hohenberg et al., 1964; R.G. Parr, 1983; Parr et al, 1989) is to use the density as the fundamental variable instead of the many-particle wave function and then to explore the ground-state properties of a system of interacting electrons. The fact that the ground-state properties of a system of interacting electrons are functionals of the electron density provides the basic framework of such formalism.

This is a preview of subscription content, log in via an institution.

Chapter: USD 29.95; Price excludes VAT (USA)

eBook: USD 39.99; Price excludes VAT (USA)

Softcover Book: USD 54.99; Price excludes VAT (USA)

Tax calculation will be finalised at checkout

Purchases are for personal use only

Learn about institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

References

Allan, N.L., Cooper, D.L., West, C.G., Grout, P.J., and March, N.H., 1985, J. Chem. Phys., 83:239–240.
Article CAS Google Scholar
Battacharya, A.K., and Das, S., 1985, Acta Phys. Polonica, 67:803–810.
Google Scholar
Berrondo, M., and Flores-Riveros, A., 1980, J. Chem. Phys., 72:6299–6302.
Article CAS Google Scholar
Bruch, L.W., and Lehnen, A.P., 1976, J. Chem. Phys., 64:2065–2068.
Article CAS Google Scholar
Clementi. E, and Roetti, C., 1974, Atomic Data and Nuclear Data Tables, 14:177–478.
Article CAS Google Scholar
Csavinszky, P., 1968, Phys. Rev., 166:53–56.
Article CAS Google Scholar
Csavinszky, P., 1969, J. Chem. Phys., 50:1176–1181.
Article CAS Google Scholar
Csavinszky, P., 1973, Phys. Rev. A, 8:1688–1701.
Article CAS Google Scholar
Csavinszky, P., 1981, Phys. Rev. A, 24:1215–1217.
Article CAS Google Scholar
Csavinszky, P., 1983, Phys. Rev. A, 27:1184–1186.
Article CAS Google Scholar
Csavinszky, P., 1986, Int. J. Quant. Chem.: Quant. Chem. Symp., 19:559–565.
Google Scholar
Csavinszky, P., and Vosman, F., 1983, Int. J. Quant. Chem., 24:61–64.
Article CAS Google Scholar
Csavinszky, P., and Vosman, F., 1983, Int. J. Quant. Chem., 23:1973–1978
Article CAS Google Scholar
Dehn, J., and Mulay, L.N., 1968, J. Chem. Phys., 48:4910–4912.
Article CAS Google Scholar
Dirac, P.A.M., 1930, Proc. Cambridge Phil. Soc., 26:376–385.
Article CAS Google Scholar
Donnamaria, M.C., Glossman, M.D., and Alonso, J.A., 1986, J. Chem. Phys., 1986, 85:6637–6644.
Article CAS Google Scholar
Donnamaría, M.C., Glossman, M.D., Castro, E.A., and Fernández, 1983, MATCH (Commun. Math. Chem), 14:247–261.
Google Scholar
Fraga, S., Karwowski, J., and Saxena, K.M.S., 1976, Handbook of Atomic Data, Elsevier, Amsterdam.
Google Scholar
Gadre, S.R., and Bengale, R.D., 1983, J. Chem. Phys., 78:996–999.
Article CAS Google Scholar
Gadre, S.R., and Chakravorty, S.J., 1987, J. Chem. Phys., 86: 2224–2228.
Article CAS Google Scholar
Gadre, S.R., Gejji, S.P., and Pathak, R.K., 1983, Phys. Rev. A, 27:3328–3331.
Article CAS Google Scholar
Gadre, S.R., Gejji, S.P., and Pathak, R.K., 1983, Phys. Rev. A, 28:462–463.
Article Google Scholar
Gadre, S.R., and Pathak, R.K., 1981, Phys. Rev. A, 24:2906–2912.
Article CAS Google Scholar
Gázquez, J.L., and Parr, R.G., 1978, J. Chem. Phys., 68:2323–2326.
Article Google Scholar
Ghosh, S.K., and Deb, B.M., 1982, Phys. Rep., 92:1–44.
Article CAS Google Scholar
Glossman, M.D., and Castro, E.A., 1986, MATCH (Commun. Math. Chem.), 19:13–17.
Google Scholar
Glossman, M.D., and Castro, E.A., 1987, Z. Phys. D, 6:81–82.
Article CAS Google Scholar
Glossman, M.D., and Castro, E.A., 1988, Bulg. J. Phys., 5:459–464.
Google Scholar
Glossman, M.D., and Castro, E.A,, 1988, J. Phys. B: At. Mol. Opt. Phys., 21:411–419.
Article CAS Google Scholar
Glossman, M.D., and Castro, E.A., 1988, S.-Afr. Tydskr. Fis., 11:18–19.
CAS Google Scholar
Glossman, M.D., and Castro, E.A., 1989, Z. Phys. D, 13:89–93.
Article CAS Google Scholar
Glossman, M.D., and Castro, E.A., 1989, Phys. Rev. A, 39:4870–4872.
Article CAS Google Scholar
Glossman, M.D., and Castro, E.A., 1990, Chem. Phys. Lett., 167:305–308.
Article CAS Google Scholar
Glossman, M.D., Donnamaría, M.C., and Castro, E.A., 1987, MATCH (Commun. Math. Chem.), 22:223–243.
CAS Google Scholar
Glossman, M.D., Donnamaría, M.C., and Castro, E.A., 1987, Few-Body Systems, 3:95–98.
Article CAS Google Scholar
Glossman, M.D., Donnamaría, M.C., Castro, E.A., and Fernández, F.M., 1983, Bol. Soc. Chil. Quim., 28:17–24.
CAS Google Scholar
Glossman, M.D., Donnamaría, M.C., Castro, E.A., and Fernández, F.M., 1984, Bol. Soc. Quim. Peru, L:143–149.
Google Scholar
Glossman, M.D., Donnamaría, M.C., Castro, E.A., and Fernández, F.M., 1985, J. Phys. (Paris), 46:173–179.
CAS Google Scholar
Glossman, M.D., Donnamaría, M.C., and Castro, E.A., 1987, Acta Phys. Slovaca, 37:298–315.
CAS Google Scholar
Glossman, M.D., Lee, C., Parr, R.G., and Zhou, Z, 1989 (unpublished results).
Google Scholar
Glossman, M.D., and Zhou, Z., 1989 (unpublished results).
Google Scholar
Goldstein, J.A., and Ruiz-Rieder, G., 1987, J. Math. Phys., 28:1198–1202.
Article CAS Google Scholar
Gombás, P., 1946, Die Statistische Theorie des Atoms und ihre Anwendungen, Springer-Verlag, Wien.
Google Scholar
Hirschfelder, J.O., Curtiss, C.F., and Bird, R.B., 1965, Molecular Theory of Gases and Liquids, Wiley, New York.
Google Scholar
Hohenberg, P., and Kohn, W., 1964, Phys. Rev. B 136:864–871.
Article Google Scholar
Hyman, A.S., Yaniger, S.I. and Liebman, J.F., 1978, Int. J. Quant. Chem., 14:757–766.
Article CAS Google Scholar
Jensen, H., 1936, Z. Phys., 101:141.
Article CAS Google Scholar
Kato, T., 1957, Commun. Pure Appl. Math., 10:151–177.
Article Google Scholar
Kim, Y.S., and Gordon, R.G., 1974, J. Chem. Phys., 60:1842–1850.
Article CAS Google Scholar
Lenz, W., Z. Phys., 1932, 77:713.
Article CAS Google Scholar
Parr, R.G., 1983, Ann. Rev. Phys. Chem., 34:631–656.
Article CAS Google Scholar
Parr, R.G., Donnelly, A., Levy, M. and Palke, W.E., 1978, J. Chem. Phys., 68:3801–3807.
Article CAS Google Scholar
Parr, R.G., and Ghosh, S.K., 1986, Proc. Natl. Acad. Sci. USA, 83:3577–3579.
Article CAS Google Scholar
Parr, R.G., and Yang, W., 1989, Density Functional Theory of Atoms and Molecules, (Edited by Breslow, R., Goodenough, J.B., Halpern, J., and Rowlinson, J.S.), Oxford University Press, New York.
Google Scholar
Pathak, R.K., and Gadre, S.R., 1981, J. Chem. Phys., 74:5925–5926.
Article CAS Google Scholar
Pathak, R.K., and Gadre, S.R., 1983, Phys. Rev. A, 28:1808–1809.
Article CAS Google Scholar
Pathak, R.K., Panat, P.V., and Gadre, S.R., 1982, Phys. Rev. A, 26:3073–3077.
Article CAS Google Scholar
Scheidemann, A., and Dreizler, R.M., 1986, Z. Phys. D, 2:43.
Article CAS Google Scholar
Schey, H.M., and Schwartz, J.L., 1965, Phys. Rev. A, 137:709–716.
Article CAS Google Scholar
Sen, K.D., and Nath., S., 1985, Theor. Chim. Acta, 68:139–142.
Article CAS Google Scholar
Sen, K.D., and Reddy, V.S., 1980, J. Chem. Phys., 81:5213–5214.
Article Google Scholar
Shih, C.C., and Present, R.D., 1976, Bull. Am. Phys. Soc., 21:381.
Google Scholar
Steiner, E., 1963, J. Chem. Phys., 39:2365–2366.
Article CAS Google Scholar
Stich, W., Gross E.K.U., Malzacher, P., and Dreizler, R.M., 1982, Z. Phys. A, 309:5–11.
Article CAS Google Scholar
Szasz, L., Berrios-Pagan, I., and Mc Ginn, G., 1975, Z. Natursforch. Teil A, 30:1516–1534.
Google Scholar
Tal, Y., and Levy, M., 1980, J. Chem. Phys., 72:4009–4013.
Article CAS Google Scholar
Tomishima, Y., and Yonei, K., 1966, J. Phys. Soc. Japan, 21:142–153.
Article CAS Google Scholar
von Weizsäcker, C.F., 1935, Z. Physik, 96:431–458.
Article Google Scholar
Wang, W.P., Parr, R.G., Murphy, D.R., and Henderson, 1976, Chem. Phys. Lett., 43:409–412.
Article CAS Google Scholar
Wang, W.P., and Parr, R.G., 1977, Phys. Rev. A, 16:891–902.
Article CAS Google Scholar
Weinstein, H., Politzer, P., and Srebrenik, S., 1975, Theor. Chim. Acta, 38:159–163.
Article CAS Google Scholar
Wesselow, M.G., 1937, Zh. Eksp. i. Teor. Fiz., 7:829.
Google Scholar
Williams, B.G., 1977, Phys. Scripta, 15: 92–110.
Article CAS Google Scholar
Yang, W., 1986, Phys. Rev. A, 34:4575–4585.
Article Google Scholar
Zhou, Z., and Parr, R.G., 1988 (unpublished results).
Google Scholar

Download references

Authors

M. Daniel Glossman
View author publications
You can also search for this author in PubMed Google Scholar
Eduardo A. Castro
View author publications
You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, OH, 43212, USA
Jan K. Labanowski
Industry, Science, and Technology Department, Cray Research, Inc., 655 East Lone Oak Drive, Eagan, MN, 55121, USA
Jan W. Andzelm

Rights and permissions

Reprints and permissions

Copyright information

About this chapter

Cite this chapter

Glossman, M.D., Castro, E.A. (1991). Improved Variational Calculations with Atomic Energy Functional Using an Additional Restriction on the Density. In: Labanowski, J.K., Andzelm, J.W. (eds) Density Functional Methods in Chemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3136-3_22

Download citation

DOI: https://doi.org/10.1007/978-1-4612-3136-3_22
Publisher Name: Springer, New York, NY
Print ISBN: 978-1-4612-7809-2
Online ISBN: 978-1-4612-3136-3
eBook Packages: Springer Book Archive

Publish with us

Policies and ethics