Grand-canonical-ensemble representability problem for the one-electron reduced density matrix

Mostrar otras versiones (2)

We deal with many-electron systems having a noninteger number of electrons, which cannot be described properly by means of pure states or by canonical statistical ensemble states. The study of the one-electron reduced density matrix for these systems raises the problem of its representability in sta...

Descripción completa

Detalles Bibliográficos
Autor principal: Alcoba, D.R
Otros Autores: Bochicchio, Roberto Carlos, Massacessi, G.E, Lain, L., Torre, A.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: American Physical Society 2007
Acceso en línea:Registro en Scopus
DOI
Handle
Registro en la Biblioteca Digital
Aporte de:Registro referencial: Solicitar el recurso aquí
Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
LEADER 09673caa a22011057a 4500
001 PAPER-6754
003 AR-BaUEN
005 20241016083756.0
008 190411s2007 xx ||||fo|||| 00| 0 eng|d
024 7 |2 scopus  |a 2-s2.0-33846497805 
030 |a PLRAA 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
100 1 |a Alcoba, D.R. 
245 1 0 |a Grand-canonical-ensemble representability problem for the one-electron reduced density matrix 
260 |b American Physical Society  |c 2007 
270 1 0 |m Bochicchio, R.C.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria 1428, Buenos Aires, Argentina; email: rboc@df.uba.ar 
504 |a Dirac, P.A.M., (1931) Proc. Cambridge Philos. Soc., 27, p. 240. , PCPSA4 0068-6735 
504 |a Husimi, K., (1940) Proc. Phys. Math. Soc. Jpn., 22, p. 264. , PPMJAJ 0370-1239 
504 |a Lãwdin, P.O., (1955) Phys. Rev., 97, p. 1474. , PHRVAO. 0031-899X. 10.1103/PhysRev.97.1474 
504 |a Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , Academic, New York 
504 |a (1968) Reduced Density Matrices with Applications to Physical and Chemical Systems, , edited by A. J. Coleman and R. M. Erdahl (Queen’s University, Kingston, Ontario 
504 |a (1974) Reduced Density Matrices with Applications to Physical and Chemical Systems II, , edited by R. M. Erdahl (Queen’s University, Kingston, Ontario 
504 |a (1985) Density Matrices and Density Functionals, , edited by R. Erdahl and V. Smith (Reidel, Dordrecht 
504 |a Parr, R.G., Yang, W., (1989) Density-Functional Theory of Atoms and Molecules, , Oxford University Press, New York 
504 |a Coleman, A.J., Yukalov, V.I., (2000) Reduced Density Matrices: Coulson’s Challenge, , Springer-Verlag, New York 
504 |a (2001) Many-electron Densities and Reduced Density Matrices, , edited by J. Cioslowsky (Kluwer, Dordrecht 
504 |a Coleman, A.J., (2001) Int. J. Quantum Chem., 85, p. 196. , IJQCB2 0020-7608 10.1002/qua.1537 
504 |a (2007) Reduced-Density-matrix Mechanics with Applications to Many-electron Atoms and Molecules, 134. , edited by D. A. Mazziotti (Wiley, New York 
504 |a Coleman, A.J., (1963) Rev. Mod. Phys., 35, p. 668. , RMPHAT 0034-6861 10.1103/RevModPhys.35.668 
504 |a Kummer, H., (1967) J. Math. Phys., 8, p. 2063. , JMAPAQ 0022-2488 10.1063/1.1705122 
504 |a Erdahl, R.M., (1978) Int. J. Quantum Chem., 13, p. 697. , IJQCB2 0020-7608 10.1002/qua.560130603 
504 |a Garrod, C., Percus, J., (1964) J. Math. Phys., 5, p. 1756. , JMAPAQ 0022-2488 10.1063/1.1704098 
504 |a Davies, E.B., Quantum Theory of Open Systems, , Academic, New York, 1976) and references therein 
504 |a Parr, R.G., Donnelly, R.A., Levy, M., Palke, W.E., (1978) J. Chem. Phys., 68, p. 3801. , JCPSA6 0021-9606 10.1063/1.436185 
504 |a Valone, S.M., (1980) J. Chem. Phys., 73, p. 1344. , JCPSA6 0021-9606 10.1063/1.440249 
504 |a Valone, S.M., (1980) J. Chem. Phys., 73, p. 4653. , JCPSA6 0021-9606 10.1063/1.440656 
504 |a Perdew, J.P., Parr, R.G., Levy, M., Balduz Jr., J.L., (1982) Phys. Rev. Lett., 49, p. 1691. , PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 
504 |a Perdew, J.P., (1985) Density Functional Methods in Physics, , edited by R. M. Dreizler (Plenum Press, New York 
504 |a Russier, V., (1992) Phys. Rev. B, 45, p. 8894. , PRBMDO 0163-1829 10.1103/PhysRevB.45.8894 
504 |a Savin, A., (1996) Recent Developments and Applications of Modern Density Functional Theory, , edited by J. M. Seminario (Elsevier, Amsterdam 
504 |a Perdew, J.P., Levy, M., (1997) Phys. Rev. B, 56, p. 16021. , PRBMDO 0163-1829 10.1103/PhysRevB.56.16021 
504 |a Yang, W., Zhang, Y., Ayers, P.W., (2000) Phys. Rev. Lett., 84, p. 5172. , PRLTAO 0031-9007 10.1103/PhysRevLett.84.5172 
504 |a Wei, L., Sun, C., (2004) Physica A, 334, p. 144. , PHYADX 0378-4371 
504 |a Balawender, R., Geerlings, P., (2005) J. Chem. Phys., 123, p. 124102. , JCPSA6 0021-9606 10.1063/1.2012329 
504 |a Jacobi, S., Baer, R., (2005) J. Chem. Phys., 123, p. 44112. , JCPSA6 0021-9606 10.1063/1.1949202 
504 |a Helbig, N., Lathiotakis, N.N., Albrecht, M., Gross, E.K.U., cond-mat/0504436; Cardenas, C., Chamorro, E., Galvan, M., Fuentealba, P., (2007) Int. J. Quantum Chem., 107, p. 807. , IJQCB2 0020-7608 10.1002/qua.21202 
504 |a Piris, M., Montero, L.A., Cruz, N., (1997) J. Chem. Phys., 107, p. 180. , JCPSA6 0021-9606 10.1063/1.474363 
504 |a Daudel, R., Bader, R.F.W., Stephens, M.E., Borrett, D.S., (1974) Can. J. Chem., 52, p. 1310. , CJCHAG 0008-4042 
504 |a Daudel, R., Bader, R.F.W., Stephens, M.E., Borrett, D.S., (1974) Can. J. Chem., 52, p. 3077. , CJCHAG 0008-4042 
504 |a Hirshfeld, F.L., (1977) Theor. Chim. Acta, 44, p. 129. , TCHAAM 0040-5744 10.1007/BF00549096 
504 |a Bader, R.F.W., (1990) Atoms in Molecules: A Quantum Theory, , Oxford University Press, Oxford 
504 |a Bochicchio, R.C., Lain, L., Torre, A., (2005) J. Chem. Phys., 122, p. 84117. , JCPSA6 0021-9606 10.1063/1.1851976 
504 |a Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) J. Chem. Phys., 123, p. 144113. , JCPSA6 0021-9606 10.1063/1.2069927 
504 |a Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L., (2006) J. Phys. Chem. A, 110, p. 9254. , JPCAFH 1089-5639 
504 |a Blum, K., (1981) Density Matrix Theory and Applications, , Plenum Press, New York 
504 |a Beste, A., Runge, K., Barlett, R., (2002) Chem. Phys. Lett., 355, p. 263. , CHPLBC 0009-2614 10.1016/S0009-2614(02)00239-7 
504 |a Chvãtal, V., (1983) Linear Programming, , Freeman, New York 
504 |a Barvinok, A., (2002) A Course in Convexity, Graduate Studies in Mathematics, 54. , American Mathematical Society, Providence, RI 
504 |a Weinhold, F., Wilson, E.B., (1967) J. Chem. Phys., 47, p. 2298. , JCPSA6 0021-9606 10.1063/1.1703311 
504 |a Yoseloff, M.L., Kuhn, H.W., (1969) J. Math. Phys., 10, p. 703. , JMAPAQ 0022-2488 10.1063/1.1664896 
504 |a Harriman, J.E., (1978) Phys. Rev. A, 17, p. 1249. , PLRAAN 1050-2947 10.1103/PhysRevA.17.1249 
504 |a Harriman, J.E., (1978) Phys. Rev. A, 17, p. 1257. , PLRAAN 1050-2947 10.1103/PhysRevA.17.1257 
504 |a Davidson, E.R., (1969) J. Math. Phys., 10, p. 725. , JMAPAQ 0022-2488 10.1063/1.1664899 
504 |a McRae, W.E., Davidson, E.R., (1972) J. Math. Phys., 13, p. 1527. , JMAPAQ 0022-2488 10.1063/1.1665874 
504 |a Davidson, E.R., (2003) Int. J. Quantum Chem., 91, p. 1. , IJQCB2 0020-7608 10.1002/qua.10340 
504 |a Valdemoro, C., Tel, L.M., Perez-Romero, E., (2000) Phys. Rev. A, 61, p. 032507. , PLRAAN 1050-2947 10.1103/PhysRevA.61.032507 
504 |a Valdemoro, C., Alcoba, D.R., Tel, L.M., Perez-Romero, E., (2001) Int. J. Quantum Chem., 85, p. 214. , IJQCB2 0020-7608 10.1002/qua.1517 
504 |a Valdemoro, C., Alcoba, D.R., Tel, L.M., (2003) Int. J. Quantum Chem., 93, p. 212. , IJQCB2 0020-7608 10.1002/qua.10553 
504 |a Coleman, A.J., (2002) Phys. Rev. A, 66, p. 022503. , PLRAAN 1050-2947 10.1103/PhysRevA.66.022503 
504 |a Mazziotti, D.A., (2002) Phys. Rev. E, 65, p. 026704. , PLEEE8 1063-651X 10.1103/PhysRevE.65.026704 
504 |a Ayers, P.W., Levy, M., (2005) J. Chem. Sci., 117, p. 507. , JCSBB5 0253-4134 
506 |2 openaire  |e Política editorial 
520 3 |a We deal with many-electron systems having a noninteger number of electrons, which cannot be described properly by means of pure states or by canonical statistical ensemble states. The study of the one-electron reduced density matrix for these systems raises the problem of its representability in statistical ensembles of grand canonical type. We derive the necessary and sufficient conditions for the representability of the one-electron reduced density matrix of grand-canonical statistical ensembles. © 2007 The American Physical Society.  |l eng 
593 |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria 1428, Buenos Aires, Argentina 
593 |a Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria 1428, Buenos Aires, Argentina 
593 |a Departamento de Química Física, Facultad de Ciencias, Universidad Del País Vasco, Apdo. 644, E-48080 Bilbao, Spain 
690 1 0 |a ELECTRON DENSITY MEASUREMENT 
690 1 0 |a PROBLEM SOLVING 
690 1 0 |a STATISTICAL METHODS 
690 1 0 |a DENSITY MATRIX 
690 1 0 |a ELECTRON REDUCED DENSITY MATRIX 
690 1 0 |a ELECTRON SYSTEMS 
690 1 0 |a ELECTRONS 
700 1 |a Bochicchio, Roberto Carlos 
700 1 |a Massacessi, G.E. 
700 1 |a Lain, L. 
700 1 |a Torre, A. 
773 0 |d American Physical Society, 2007  |g v. 75  |k n. 1  |p Phys Rev A  |x 10502947  |t Physical Review A - Atomic, Molecular, and Optical Physics 
856 4 1 |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-33846497805&doi=10.1103%2fPhysRevA.75.012509&partnerID=40&md5=96dbce44888b62599340249d3f3f37be  |x registro  |y Registro en Scopus 
856 4 0 |u https://doi.org/10.1103/PhysRevA.75.012509  |x doi  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_10502947_v75_n1_p_Alcoba  |x handle  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v75_n1_p_Alcoba  |x registro  |y Registro en la Biblioteca Digital 
961 |a paper_10502947_v75_n1_p_Alcoba  |b paper  |c PE 
962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
963 |a VARI 

Ejemplares similares