Abstract
Time-dependent pair density functional theory is presented. The Runge-Gross theorem is extended to the pair density and proved. A “non-interacting scheme” of electron pairs is constructed via adiabatic connection. Equations for the auxiliary pair functions are derived.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
R. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984)
E.K.U. Gross, J.F. Dobson, M. Petersilka, in Density functional theory. Topics in current chemistry, edited by R.F. Nalewajski (Springer, Berlin, 1996), Vol. 181, p. 81
M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, E.K.U. Gross, (Eds.), in Time-dependent density functional theory, Lecture notes in physics (Springer, Berlin, 2006)
M.E. Casida, M. Huix-Rotllant, Ann. Rev. Phys. Chem. 63, 287 (2012)
C.A. Ullrich, Time-dependent density-functional theory: concepts and applications (Oxford Univ. Press, Oxford, 2011)
N.T. Maitra, J. Chem. Phys. 144, 220901 (2016)
P. Ziesche, Phys. Lett. A 195, 213 (1994)
P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)
A. Gonis, T.C. Schulthess, J. van Ek, P.E.A. Turchi, Phys. Rev. Lett. 77, 2981 (1996)
A. Gonis, T.C. Schulthess, P.E.A. Turchi, J. van Ek, Phys. Rev. B 56, 9335 (1997)
Á. Nagy, Phys. Rev. A 66, 022505 (2002)
Á. Nagy, Pair density functional theory, in The fundamentals of electron density, density matrices and density functional theory in atoms, molecules and solid state, edited by N.I. Gidopoulos, S. Wilson (Kluwer, Dordrecht, 2003), p. 79
Á. Nagy, C. Amovilli, J. Chem. Phys. 121, 6640 (2004)
F. Furche, Phys. Rev. A 70, 022514 (2004)
E.R. Davidson, Chem. Phys. Lett. 246, 209 (1995)
E.R. Davidson, Phys. Rev. A 1, 30 (1970)
E.R. Davidson, Reduced density matrices in quantum chemistry (Academic Press, New York, 1976)
A.J. Coleman, Rev. Mod. Phys. 35, 668 (1963)
A.J. Coleman, V.I. Yukalov, Reduced density matrices: Coulson’s challenge (Springer-Verlag, New York, 2000)
J. Cioslowski, Many-electron densities and reduced density matrices (Kluwer/Plenum, New York, 2000)
K. Husimi, Proc. Phys. Math. Soc. Jpn. 22, 264 (1940)
P.O. Löwdin, Phys. Rev. 97, 1474 (1955)
F. Sasaki, Phys. Rev. 138, B1338 (1965)
J.K. Percus, J. Chem. Phys. 122, 234103 (2005)
B. Liu, J.K. Percus, Phys. Rev. A 74, 012508 (2006)
M.E. Pistol, Chem. Phys. Lett. 400, 548 (2004)
M.E. Pistol, Chem. Phys. Lett. 417, 521 (2006)
P.W. Ayers, E.R. Davidson, Int. J. Quantum Chem. 106, 1487 (2006)
P.W. Ayers, S. Gordon, M. Levy, J. Chem. Phys. 124, 054101 (2006)
P.W. Ayers, J. Math. Phys. 46, 062107 (2005)
P.W. Ayers, M. Levy, J. Chem. Sci. 117, 507 (2006)
C. Garnod, J.K. Percus, J. Math. Phys. 5, 1756 (1964)
P.W. Ayers, Phys. Rev. A 74, 042502 (2006)
P.W. Ayers, E.R. Davidson, Adv. Chem. Phys. 134, 443 (2007)
P.W. Ayers, S.B. Liu, Phys. Rev. A 75, 022514 (2007)
E.V. Ludena, C.F. Illas, A. Ramirez-Solis, Int. J. Mod. Phys. B 22, 4398 (2008)
E.V. Ludena, F.J. Torres, C. Costa, J. Mod. Phys. 4, 391 (2013)
Author information
Authors and Affiliations
Corresponding author
Additional information
Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.
Rights and permissions
About this article
Cite this article
Nagy, Á. Time-dependent pair density functional theory. Eur. Phys. J. B 91, 110 (2018). https://doi.org/10.1140/epjb/e2018-90082-0
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2018-90082-0