Artículo
Bochicchio, R.C.; Rial, D. "Note: Energy convexity and density matrices in molecular systems" (2012) Journal of Chemical Physics. 137(22)
Consulte la política de Acceso Abierto del editor
Abstract:
A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.1691 and points out its suitability and perspective advances. © 2012 American Institute of Physics.
Registro:
| Documento: | Artículo |
| Título: | Note: Energy convexity and density matrices in molecular systems |
| Autor: | Bochicchio, R.C.; Rial, D. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina |
| Palabras clave: | Density matrix; Molecular systems; Quantum theory; Matrix algebra |
| Año: | 2012 |
| Volumen: | 137 |
| Número: | 22 |
| DOI: | http://dx.doi.org/10.1063/1.4771955 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v137_n22_p_Bochicchio.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v137_n22_p_Bochicchio |
Referencias:
- Perdew, J.P., Parr, R.G., Levy, M., Balduz, Jr.J., (1982) Phys. Rev. Lett., 49, p. 1691. , 10.1103/PhysRevLett.49.1691
- Parr, R.G., Yang, W., (1989) Density-Functional Theory of Atoms and Molecules, , (Oxford University Press, New York)
- Emch, G.G., (1972) Algebraic Methods in Statistical Mechanics and Quantum Field Theory, , (Wiley-Interscience, New York)
- Blum, K., (1981) Density Matrix Theory and Applications, , (Plenum, New York)
- Rosina, M., (2001) Many-Electron Densities and Reduced Density Matrices, p. 19. , edited by J. Cioslowsky (Kluwer, Dordrecht)
- Mazziotti, D.A., (1998) Phys. Rev. A, 57, p. 4219. , 10.1103/PhysRevA.57.4219
- Hellgren, M., Gross, E.K.U., (2012) J. Chem. Phys., 136, p. 114102. , 10.1063/1.3694103
- Wei, L., Sun, C., (2004) Physica A, 334, p. 144. , 10.1016/j.physa.2003.10.072
Citas:
---------- APA ----------
Bochicchio, R.C. & Rial, D. (2012) . Note: Energy convexity and density matrices in molecular systems. Journal of Chemical Physics, 137(22).http://dx.doi.org/10.1063/1.4771955
---------- CHICAGO ----------
Bochicchio, R.C., Rial, D. "Note: Energy convexity and density matrices in molecular systems" . Journal of Chemical Physics 137, no. 22 (2012).http://dx.doi.org/10.1063/1.4771955
---------- MLA ----------
Bochicchio, R.C., Rial, D. "Note: Energy convexity and density matrices in molecular systems" . Journal of Chemical Physics, vol. 137, no. 22, 2012.http://dx.doi.org/10.1063/1.4771955
---------- VANCOUVER ----------
Bochicchio, R.C., Rial, D. Note: Energy convexity and density matrices in molecular systems. J Chem Phys. 2012;137(22).http://dx.doi.org/10.1063/1.4771955
