Related papers: Adiabatic-connection fluctuation-dissipation densi…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Employing both Bayesian statistics and the theory of nonlinear dynamics, we present a practically efficient method to extract a phase description of weakly coupled limit-cycle oscillators directly from time series observed in a rhythmic…
The beryllium dimer and trimer are, despite their small number of electrons, excellent systems for assessing electronic-structure computational methods. With reference data provided by multi-reference averaged coupled-pair functional…
An adiabatic approach is developed for the problem of boundary friction between two atomically smooth and incommensurate solid surfaces, separated by a monolayer of lubricant atoms. This method permits to consider very slow macroscopic…
In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of our investigation is the examination of the one-particle…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state…
A derivation of the Fluctuation-Dissipation Theorem for the microcanonical ensemble is presented using linear response theory. The theorem is stated as a relation between the frequency spectra of the symmetric correlation and response…
In multi-level systems, the commonly used adiabatic elimination is a method for approximating the dynamics of the system by eliminating irrelevant, non-resonantly coupled levels. This procedure is, however, somewhat ambiguous and it is not…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for…
A fluctuation relation for aging systems is introduced, and verified by extensive numerical simulations. It is based on the hypothesis of partial equilibration over phase space regions in a scenario of entropy-driven relaxation. The…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
In equilibrium, the fluctuation-dissipation theorem (FDT) expresses the response of an observable to a small perturbation by a correlation function of this variable with another one that is conjugate to the perturbation with respect to…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…
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…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…