| Автор | Tawa, Gregory, J. |
| Автор | Moskowitz, Jules, W. |
| Автор | Whitlock, Paula, A. |
| Автор | Schmidt, Kevin, E. |
| Дата выпуска | 1991 |
| dc.description | The electronic structure Schrödinger equation is solved for the van der Waals complexes spin-polarized H<sub>2</sub> and H<sub>3</sub>, and the closed-shell systems He<sub>2</sub> and He<sub>3</sub> by Monte Carlo methods. Two types of calculations are performed, variational Monte Carlo, which gives an upper bound to the eigenvalue of the Schrödinger equation, and Green's function Monte Carlo, which can solve the Schrödinger equation exactly within statistical sampling errors. The simulations are carried out on an ETA-10 supercom puter, and already existing computer codes were exten sively modified to ensure highly efficient coding. A major component of the computations was the develop ment of highly optimized many-electron wave functions. The results from the variational Monte Carlo simulations are reported for both the two- and three-body interac tion energies. |
| Издатель | Sage Publications |
| Название | Accurate First Principles Calculation of Many-Body Interactions |
| Тип | Journal Article |
| DOI | 10.1177/109434209100500104 |
| Print ISSN | 1094-3420 |
| Журнал | International Journal of High Performance Computing Applications |
| Том | 5 |
| Первая страница | 57 |
| Последняя страница | 71 |
| Аффилиация | Tawa, Gregory, J., CHEMISTRY DEPARTMENT NEW YORK UNIVERSITY NEW YORK NEW YORK 10003 |
| Аффилиация | Moskowitz, Jules, W., CHEMISTRY DEPARTMENT NEW YORK UNIVERSITY NEW YORK NEW YORK 10003 |
| Аффилиация | Whitlock, Paula, A., COURANT INSTITUTE OF MATHEMATICAL SCIENCES NEW YORK, NEW YORK 10012 |
| Аффилиация | Schmidt, Kevin, E., PHYSICS DEPARTMENT ARIZONA STATE UNIVERSITY TEMPE, ARIZONA 85287 |
| Выпуск | 1 |
| Библиографическая ссылка | Anderson, J.B.1975. A random-walk simulation of the Schrödinger equation: H3+. J. Chem. Phys.63(4):1499-1503 . |
| Библиографическая ссылка | Aziz, R.A., McCourt, F.R.W., and Wong, C.C.K.1987. A new determination of the ground state interatomic potential for He2. Molecular Phys.61(6): 1487-1511. |
| Библиографическая ссылка | Aziz, R.A., Nain, V.P.S., Carley, J.S., Taylor, W.L., and McConville, G.T.1979. An accurate intermolecular potential for helium. J. Chem. Phys.70(9):4330-4342. |
| Библиографическая ссылка | Born, M., and Oppenheimer, J.R.1927. Zur Quantentheorie der Molekeln . Ann. Physik 84(20):457-484. |
| Библиографическая ссылка | Bulski, M., and Chalasiński, G.1987. On the nonadditivity of the second-order exchange-dispersion energy in the interaction of three helium atoms. J. Chem. Phys.86(2):937-946. |
| Библиографическая ссылка | Ceperley, D.M., Chester, G.V., and Kalos, M.H.1977. Monte Carlo simulation of a many-fermion study . Phys. Rev. B 16(7):3081-3099. |
| Библиографическая ссылка | Ceperley, D.M., and Kalos, M.H.1979. Quantum many-body problems. In Monte Carlo methods in statistical pliysics, edited by K. Binder.New York: Springer-Verlag , pp. 145-194. |
| Библиографическая ссылка | Ceperley, D.M., and Partridge, H.1986. The He2 potential at small distances . J. Chem. Phys. 84(2):820-821. |
| Библиографическая ссылка | Chalasiński, G., and Gutowski, M.J.1988. Interactions between small systems. Models for studying the nature of intermolecular forces and challenging problems for ab initio calculations. Chem. Rev.88:943-962. |
| Библиографическая ссылка | Frye, D., Lie, G.C., and Clementi, E.1989. Gaussian functions in Hylleraas-configuration interaction calculations. II. Potential curves for the b 3Σu+ and the e3Σu+ states of hydrogen. J. Chem. Phys.91(4):2366-2372 . |
| Библиографическая ссылка | Kalos, M.H.1970. Energy of a boson fluid with Lennard-Jones potentials . Phys. Rev. A 2(1):250-255. |
| Библиографическая ссылка | Kalos, M.H., Lee. M.A., Whitlock, P.A., and Chester, G.V.1981. Modern potentials and the properties of condensed He. Phys. Rev. B 24(1):114-130. |
| Библиографическая ссылка | Kolos, W., and Wolniewicz, L.1965. Potential energy curves for the X1Σg+, b3Σu+ and C1IIu states of the hydrogen molecule. J. Chem. Phys.43:2429. |
| Библиографическая ссылка | Kolos, W., and Wolniewicz, L.1974. Variational calculation of the long-range interaction between two ground-state hydrogen atoms. Chem. Phys. Lett.24(4):457-460. |
| Библиографическая ссылка | Lengsfield, B.H. Iii , McLean, A.D., Yoshimine, M., and Liu, B. 1983. The binding energy of the ground state of Be2. J. chem. Phys. 79(4):1891-1895. |
| Библиографическая ссылка | Lester, W.A., and Hammond, B.L.1990. Quantum Monte Carlo for the electronic structure of atoms and molecules. Ann. Rev. Phys. Chem.41 (1):283-311. |
| Библиографическая ссылка | Liu, B., and McLean, A.D.1980. Ab initio potential curve for Be2(1Σ g+) from the interacting correlated fragments method. J. Chem. Phys.72(1):3418-3419. |
| Библиографическая ссылка | Liu, B., and McLean, A.D.1989. Interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential . J. Chem. Phys. 91(4):2348-2359. |
| Библиографическая ссылка | Lowther, R.E., and Coldwell, R.L.1980. Monte Carlo calculation of the Born-Oppenheimer potential between two helium atoms. Phys. Rev. A 22(1):14-21. |
| Библиографическая ссылка | Margenau, H.1931. The role of quadrupole forces in van der Waals attractions . Phys. Rev. 38:747. |
| Библиографическая ссылка | Meath, W.J., and Aziz, R.A.1984. On the importance and problems in the construction of many-body potentials. Molecular Phys.52(1):225-243. |
| Библиографическая ссылка | Mentch, F., and Anderson, J.B.1984. Quantum chemistry by random walk: linear H 3. J. Chem. Phys.80(6):2675-2680. |
| Библиографическая ссылка | Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., and Teller, E.1953. Equations of state calculations by fast computing machines . J. Chem. Phys. 21:1087. |
| Библиографическая ссылка | Mohan, V., and Anderson, J.B.1990. Quantum chemistry by random walk: energies of helium dimers and trimers. In Quantum simulation of condensed matter phenomena , edited by J. D. Doll and J. E. Gubernatis. Singapore : World Scientific Publications, pp. 243-249. |
| Библиографическая ссылка | Moskowitz, J.W., and Kalos, M.H.1981. A new look at correlations in atomic and molecular systems. I. Application of fermion Monte Carlo variational method. Interrcat. J. Quant. Chem.20:1107-1119. |
| Библиографическая ссылка | Nelder, J.A., and Mead, R.1965. Comput. J.7:308. |
| Библиографическая ссылка | Rybak, S., Szalewicz, K., Jeziorski, B., and Jaszuński, M.1987. Intraatomic correlation effects for the He-He dispersion and exchange-dispersion energies using explicitly correlated Gaussian geminals. J. Chem. Phys.86(10):5652-5659. |
| Библиографическая ссылка | Schmidt, K.E.1987. Variational and Green's function Monte Carlo of few-body systems. Lecture Notes in Phys 273:363-407. |
| Библиографическая ссылка | Schmidt, K.E., and Kalos, M.H.1984. Few- and many-fermion problems. In Applications of Monte Carlo method in statistical physics, edited by K. Binder. Vol. 36, Topics in. current physics. New York : Springer-Verlag, pp. 125-143. |
| Библиографическая ссылка | Schmidt, K.E., and Moskowitz, J.W.1986. Monte Carlo calculations of atoms and molecules . J. Statist. Phys. 43(5/6):1027-1041. |
| Библиографическая ссылка | Schmidt, K.E., and Moskowitz, J.W.1990. Correlated Monte Carlo wave functions for the atoms He through Ne. J. Chem. Phys.93:4172. |
| Библиографическая ссылка | Schwartz, C.1962. Ground state of the helium atom. Phys. Rev.128:1146. |
| Библиографическая ссылка | Slater, J.C., and Kirkwood, J.G.1931. The van der Waals forces in gases. Phys. Rev.37(6):682-697. |
| Библиографическая ссылка | Vos, R.J., van Lenthe, J.H., and van Duijneveldt, F.B.1990. Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer . J. Chem. Phys. 93(1):643-651. |
| Библиографическая ссылка | Wells, B.H., and Wilson, S.1985. van der Waals interaction potentials: many-body effects . Molecular Phys. 55(1):199-210. |
