-
1
-
-
0011714847
-
Electronic shell structure and abundances of sodium clusters
-
Knight, W. D., Clemenger K., de Heer W.A. et al., Electronic shell structure and abundances of sodium clusters, Phys. Rev. Lett., 1984, 24: 2141-2143.
-
(1984)
Phys. Rev. Lett.
, vol.24
, pp. 2141-2143
-
-
Knight, W.D.1
Clemenger, K.2
De Heer, W.A.3
-
2
-
-
4243088596
-
Ellipsoidal shell structure in free-electron metal clusters
-
Clemenger, K., Ellipsoidal shell structure in free-electron metal clusters, Phys. Rev. B, 1985, 32: 1359-1362.
-
(1985)
Phys. Rev. B
, vol.32
, pp. 1359-1362
-
-
Clemenger, K.1
-
3
-
-
0000235738
-
Electronic and structural properties of sodium clusters
-
Martins, J. L., Buttet, J. Car, R., Electronic and structural properties of sodium clusters, Phys. Rev. B, 1985, 31: 1804-1816.
-
(1985)
Phys. Rev. B
, vol.31
, pp. 1804-1816
-
-
Martins, J.L.1
Buttet, J.2
Car, R.3
-
4
-
-
33750664524
-
Systematic ab initio configuration-interaction study of alkali-metal clusters
-
Bonačić-Koutecký, V., Fantucci, P., Koutecký, J., Systematic ab initio configuration-interaction study of alkali-metal clusters, Phys. Rev. B, 1988, 37: 4369-4374.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 4369-4374
-
-
Bonačić-Koutecký, V.1
Fantucci, P.2
Koutecký, J.3
-
6
-
-
5344273674
-
Observation of electronic shells and shells of atoms in large Na clusters
-
Martin, T. P., Bergmann, T., Göehlich, H. et al., Observation of electronic shells and shells of atoms in large Na clusters, Chem. Phys. Lett., 1990, 172: 209-213.
-
(1990)
Chem. Phys. Lett.
, vol.172
, pp. 209-213
-
-
Martin, T.P.1
Bergmann, T.2
Göehlich, H.3
-
7
-
-
0030210784
-
Shells of atoms
-
Martin, T. P., Shells of atoms, Phys. Rep., 1996, 273: 199-241.
-
(1996)
Phys. Rep.
, vol.273
, pp. 199-241
-
-
Martin, T.P.1
-
8
-
-
0039966151
-
Quantum chemistry of small elemental clusters
-
Bonačić-Koutecký, V., Fantucci, P., Koutecký, J., Quantum chemistry of small elemental clusters., Chem. Rev., 1991, 91: 1035-1108.
-
(1991)
Chem. Rev.
, vol.91
, pp. 1035-1108
-
-
Bonačić-Koutecký, V.1
Fantucci, P.2
Koutecký, J.3
-
9
-
-
0007076481
-
Structural and electronic properties of sodium microclusters (n = 2-20) at low and high temperatures: New insights from ab initio molecular dynamics studies
-
Röthlisberger, U., Andreoni, W., Structural and electronic properties of sodium microclusters (n = 2-20) at low and high temperatures: New insights from ab initio molecular dynamics studies, J. Chem. Phys., 1991, 94: 8129-8151.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 8129-8151
-
-
Röthlisberger, U.1
Andreoni, W.2
-
12
-
-
0033421479
-
Theoretical study of Na clusters by first principle molecular dynamics calculations
-
Su, C. R., Zhu, J., Yang, J. L. et al., Theoretical study of Na clusters by first principle molecular dynamics calculations, Chin. Phys. Lett., 1999, 16: 262-263.
-
(1999)
Chin. Phys. Lett.
, vol.16
, pp. 262-263
-
-
Su, C.R.1
Zhu, J.2
Yang, J.L.3
-
13
-
-
0031362068
-
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
-
Bockstedte, M., Kley, A., Neugebauer, J. et al., Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics, Comp. Phys. Comm., 1997, 107: 187-222.
-
(1997)
Comp. Phys. Comm.
, vol.107
, pp. 187-222
-
-
Bockstedte, M.1
Kley, A.2
Neugebauer, J.3
-
14
-
-
0001489865
-
Molecular geometry optimization with a genetic algorithm
-
Deaven, D. M., Ho, K. M., Molecular geometry optimization with a genetic algorithm, Phys. Rev. Lett., 1995, 75: 288-291.
-
(1995)
Phys. Rev. Lett.
, vol.75
, pp. 288-291
-
-
Deaven, D.M.1
Ho, K.M.2
-
15
-
-
0034228002
-
First-principles study of the adsorption of atomic H on Ni(111), (100) and (110)
-
Kresse, G., Hafner, J., First-principles study of the adsorption of atomic H on Ni(111), (100) and (110), Surface Science, 2000, 459: 287-302.
-
(2000)
Surface Science
, vol.459
, pp. 287-302
-
-
Kresse, G.1
Hafner, J.2
-
16
-
-
4243606192
-
Unified approach for molecular dynamics and density-functional theory
-
Car, R., Parrinello, M., Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett., 1985, 55: 2471-2474.
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
17
-
-
0033235339
-
Nobel lecture: Electonic structure of matter - Wave functions and density functionals
-
Kohn, W., Nobel lecture: electonic structure of matter - wave functions and density functionals, Rev. Mod. Phys., 1999, 71: 1253-1266.
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1253-1266
-
-
Kohn, W.1
-
18
-
-
33744691386
-
Ground state of the electron gas by a stochastic method
-
Ceperler, D. M., Alder, B. J., Ground state of the electron gas by a stochastic method, Phys. Rev. Lett., 1980, 45: 566-569.
-
(1980)
Phys. Rev. Lett.
, vol.45
, pp. 566-569
-
-
Ceperler, D.M.1
Alder, B.J.2
-
19
-
-
26144450583
-
Self-interaction correction to density-functional approximations for many-electron systems
-
Perdew, J. P., Zunger, A., Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B, 1981, 23: 5048-5079.
-
(1981)
Phys. Rev. b
, vol.23
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
20
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A. D., Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A, 1988, 38: 3098-3100.
-
(1988)
Phys. Rev. a
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
21
-
-
5944261746
-
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
-
Perdew, J. P., Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, 1986, 33: 8822-8824.
-
(1986)
Phys. Rev. b
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
22
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C., Yang, W., Parr, R. G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 1988, 37: 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
23
-
-
0033148229
-
Ab initio pesudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
-
Fuchs, M., Scheffler, M., Ab initio pesudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory, Comp. Phys. Comm., 1999, 119: 67-98.
-
(1999)
Comp. Phys. Comm.
, vol.119
, pp. 67-98
-
-
Fuchs, M.1
Scheffler, M.2
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