Related papers: Leading corrections to local approximations
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doubt about a linkage. This attitude can be further enforced by…
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…
Lack of memory (locality in time) is a major limitation of almost all present time-dependent density functional approximations. By using semiclassical dynamics to compute correlation effects within a density-matrix functional approach, we…
In this paper we calculate quantum corrections to the effective potential in different models of inflationary cosmology. We show that quantum corrections lead to a modification of the initial potential uplifting its value at the minimum,…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
An heuristic semiclassical procedure that incorporates quantum gravity induced corrections in the description of photons and spin 1/2 fermions is reviewed. Such modifications are calculated in the framework of loop quantum gravity and they…
We derive expressions for the expectation values of the local energy and the local power transferred by an external electrical field to a many-particle system of interacting spinless electrons. In analogy with the definition of the (local)…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Density functional theory (DFT) is notorious for the absence of gradient corrections to the two-dimensional (2D) Thomas-Fermi kinetic-energy functional; it is widely accepted that the 2D analog of the 3D von Weizs\"acker correction…
The Heisenberg spin chain is considered in phi^4 model approximation. Quantum corrections to classical solutions of the one-dimensional phi^4 model within the correspondent physics are evaluated with account of rest $d-1$ dimensions of a…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
We analyse the accuracy of the approximate WKB quantization for the case of general one-dimensional quartic potential. In particular, we are interested in the validity of semiclassically predicted energy eigenvalues when approaching the…
Semiclassical quantization is exact only for the so called \emph{solvable} potentials, such as the harmonic oscillator. In the \emph{nonsolvable} case the semiclassical phase, given by a series in $\hbar$, yields more or less approximate…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…