Related papers: Application of self-consistent $\alpha$ method to …
The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…
We study a transmission problem of {N}eumann--{R}obin type involving a parameter $\alpha$ and perform an asymptotic analysis with respect to $\alpha$. The limits $\alpha \to 0$ and $\alpha \to +\infty$ correspond respectively to complete…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied to parabolic quantum dots among other systems, including \emph{a priori} error estimates. The method converges slowly in general,…
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…
The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…
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 the preprint cond-mat/0701060 we detected a factor two error in the coding of the Heisenberg term of the Hamiltonian. In the result the exchange term used in the paper was that of an anisotropic Heisenberg model with $J_x=J_y=J$ and…
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
A modified static exchange model is introduced, it could be useful to control the elastic s-wave scattering length in studying cold-atomic interaction. The theory includes the long-range van der Waals interaction in addition to short-range…
An adiabatic approximation to the selfconsistent collective coordinate method is formulated in order to describe large amplitude collective motions in superconducting nuclei on the basis of the time-dependent Hartree-Fock-Bogoliubov…
We present bound state masses of the self-conjugate and non-self-conjugate mesons in the context of the Schr\"{o}dinger equation taking into account the relativistic kinematics and the quark spins. We apply the usual interaction by adding…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
Communication between single cells or higher organisms by means of diffusive compounds is an important phenomenon in biological systems. Modelling therefore often occurs, most straightforwardly by a diffusion equation with suitable flux…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
A stochastic process with self-interaction as a model of quantum field theory is studied. We consider an Ornstein-Uhlenbeck stochastic process x(t) with interaction of the form x^{(\alpha)}(t)^4, where $\alpha$ indicates the fractional…
Motivated by recent experimental measurements of the p$\Omega^-$ correlation function and the concurrent theoretical efforts to describe the strong interaction among hadrons in the strangeness sector, we present a data-driven approach for…