Related papers: Quasi-non-local gradient-level exchange-correlatio…
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…
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
Studying generalized non-local theories brings insight to the foundations of quantum mechanics. Here we focus on non-locality swapping, the analogue of quantum entanglement swapping. In order to implement such a protocol, one needs a…
In this paper, we propose a unified convergence analysis for a class of generic shuffling-type gradient methods for solving finite-sum optimization problems. Our analysis works with any sampling without replacement strategy and covers many…
We discuss the applicability of quasilinear-type approximations for a turbulent system with a large range of spatial and temporal scales. We consider a paradigm fluid system of rotating convection with a vertical and horizontal temperature…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
It is well known that exact notions of model abstraction and reduction for dynamical systems may not be robust enough in practice because they are highly sensitive to the specific choice of parameters. In this paper we consider this problem…
This paper presents a rigorous mathematical analysis of transverse electromagnetic (EM) field concentration between two adjacent obstacles within the framework of the quasi-static approximation. We investigate three degenerate conductivity…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
We study the quasi-neutral limit in an optimal semiconductor design problem constrained by a nonlinear, nonlocal Poisson equation modelling the drift diffusion equations in thermal equilibrium. While a broad knowledge on the asymptotic…
We extend the Exchange Fluctuation Theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the non-equilibrium exchange dynamics of correlated quantum states. The relation…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
Bounds on the exchange-correlation energy of many-electron systems are derived and tested. By using universal scaling properties of the electron-electron interaction, we obtain the exponent of the bounds in three, two, one, and quasi-one…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
In this paper, by arising condition in variation, from equal time to non-equal time, I reconsider how geometrodynamics equations allow to be derived from variational principle in general relativity and then find the variation of extrinsic…