S. J. A. van Gisbergen,*,† J. A. Groeneveld,† A. Rosa,‡ J. G. Snijders,§ and E. J. Baerends*,† Section Theoretical Chemistry, Vrije UniVersiteit, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands, Dipartimento di Chimica, UniVersità della Basilicata, Via N. Sauro, 85, 85100 Potenza, Italy, and Theoretical Chemistry and Materials Science Centre, RijksuniVersiteit Groningen, Nijenborgh 4, 97...

The electron density n(r, t), which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential V (r, t), via one-electron wave functions satisfying a timedependent Schrödinger equation. This is here related via a generalized equation of motion to a Dirac density matrix now involving t. Linear response theory ...

An approximate Kohn–Sham exchange-correlation potential nxc SAOP is developed with the method of statistical averaging of ~model! orbital potentials ~SAOP! and is applied to the calculation of excitation energies as well as of static and frequency-dependent multipole polarizabilities and hyperpolarizabilities within time-dependent density functional theory ~TDDFT!. nxc SAOP provides high qualit...

The electron density n(r, t), which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential V (r, t), via one-electron wave functions satisfying a timedependent Schrödinger equation. This is here related via a generalized equation of motion to a Dirac density matrix now involving t. Linear response theory ...

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In this scheme, the density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissi...

We introduce a class of sub-linear scaling algorithms for analyzing the electronic structure of crystalline solids with isolated defects. We divide the localized orbitals of the electrons into two sets: one set associated with the atoms in the region where the deformation of the material is smooth (smooth region), and the other set associated with the atoms around the defects (nonsmooth region)...

The impact of time-dependent density functional theory (TDDFT) [1, 2] on calculations of excitation spectra and response in atoms, molecules, and solids is evident in its increasing use. In such applications a weak perturbation is applied to the system beginning in its ground state, and usually the exchange-correlation (xc) effects are treated with a ground-state approximation. Generally the re...

Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...