相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Electron pair density in the lowest 1Σu+ and 1Σg+ states of H2
Jian Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A natural orbital functional for multiconfigurational states
M. Piris et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model
Ryan Requist et al.
PHYSICAL REVIEW A (2011)
Time-dependent natural orbitals and occupation numbers
H. Appel et al.
EPL (2010)
The adiabatic approximation in time-dependent density matrix functional theory: Response properties from dynamics of phase-including natural orbitals
K. J. H. Giesbertz et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Response Calculations with an Independent Particle System with an Exact One-Particle Density Matrix
K. J. H. Giesbertz et al.
PHYSICAL REVIEW LETTERS (2010)
The analog of Koopmans' theorem for virtual Kohn-Sham orbital energies
Oleg Gritsenko et al.
CANADIAN JOURNAL OF CHEMISTRY (2009)
A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
N. N. Lathiotakis et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems
K. J. H. Giesbertz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation
K. J. H. Giesbertz et al.
CHEMICAL PHYSICS LETTERS (2008)
A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation
Daniel R. Rohr et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Benchmark calculations for reduced density-matrix functional theory
N. N. Lathiotakis et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Double excitations and state-to-state transition dipoles in pi-pi* excited singlet states of linear polyenes: Time-dependent density-functional theory versus multiconfigurational methods
Ivan A. Mikhailov et al.
PHYSICAL REVIEW A (2008)
Empirical functionals for reduced-density-matrix-functional theory
Miguel A. L. Marques et al.
PHYSICAL REVIEW A (2008)
Real-time resolution of the causality paradox of time-dependent density-functional theory
Giovanni Vignale
PHYSICAL REVIEW A (2008)
Charge transfer, double and bond-breaking excitations with time-dependent density matrix functional theory
K. J. H. Giesbertz et al.
PHYSICAL REVIEW LETTERS (2008)
Adiabatic approximation of time-dependent density matrix functional response theory
Katarzyna Pernal et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Time-dependent density-matrix-functional theory
Katarzyna Pernal et al.
PHYSICAL REVIEW A (2007)
A new approach for the two-electron cumulant in natural orbital functional theory
M Piris
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
An improved density matrix functional by physically motivated repulsive corrections
O Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Double excitations within time-dependent density functional theory linear response
NT Maitra et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
O Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Vibronic coupling and double excitations in linear response time-dependent density functional calculations:: Dipole-allowed states of N2
J Neugebauer et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
An approximate exchange-correlation hole density as a functional of the natural orbitals
MA Buijse et al.
MOLECULAR PHYSICS (2002)
Excitation energies of dissociating H2:: A problematic case for the adiabatic approximation of time-dependent density functional theory
OV Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)