相关论文: A generalized local approximation to the exchange …

We investigate the energy transfer dynamics in a donor-acceptor model by developing a time-local master equation technique based on a variational transformation of the underlying Hamiltonian. The variational transformation allows a…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…

We develop a general method for constructing the many-body Hamiltonian of pairwise interactions describing homonuclear mixtures of atoms occupying states with different total angular momenta or other quantum numbers. The advantage of the…

We present a method for treatment of three charged particles. The proposed method has universal character and is applicable both for bound and continuum states. A finite rank approximation is used for Coulomb potential in three-body system…

We evaluate the effective interactions in a fluid of electrons moving in a plane, on the approach to the quantum phase transition from the paramagnetic to the fully spin-polarized phase that has been reported from Quantum Monte Carlo runs.…

Combining cell and Jellium model mean-field approaches, Monte Carlo together with integral equation techniques, and finally more demanding many-colloid mean-field computations, we investigate the thermodynamic behavior, pressure and…

A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…

We present separability criteria based on local symmetric measurements. These experimental plausible criteria are shown to be more efficient in detecting entanglement than the current counterparts by detailed examples. Furthermore, we…

The Airy gas model of the edge electron gas is used to construct an exchange-energy functional which is an alternative to those obtained in the local density and generalized gradient approximations. Test calculations for rare gas atoms,…

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…

The frequency-dependent exchange-correlation potential, which appears in the usual Kohn-Sham formulation of a time-dependent linear response problem, is a strongly nonlocal functional of the density, so that a consistent local density…

We show, with an example of Na_92, that for jellium metal clusters the interference of fast electron-waves emitted from equivalent sites on the cluster edge produces monochromatic oscillations in all photoionization observables as a…

We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…

We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…

To model momentum exchange in nonlinear wave-particle interaction, as in amplification devices like traveling-wave tubes, we use an $N$-body self-consistent hamiltonian description based on Kuznetsov's discrete model, and we provide new…

We consider a system of equations that model the temperature, electric potential and deformation of a thermoviscoelastic body. A typical application is a thermistor; an electrical component that can be used e.g. as a surge protector,…

A finite element model and its equivalent electronic analogue circuit of hydraulic transmission lines have been developed. Basic equations are approximated to be a set of ordinary differential equations that can be represented in state…

Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…