Related papers: A self-interaction corrected pseudopotential schem…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value…
We propose a smooth pseudopotential for the contact interaction acting between ultracold atoms confined to two dimensions. The pseudopotential reproduces the scattering properties of the repulsive contact interaction up to 200 times more…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
We propose and analyze a technique to collectively enhance interactions between solid-state quantum registers composed from random networks of spin qubits. In such systems, disordered dipolar interactions generically result in localization.…
We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather…
Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew-Zunger…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
Experimental implementations of quantum simulation must balance the controllability of the quantum system under test with decoherence typically introduced through interaction with external control fields. The ratio of coherent interaction…
This article reviews recent inverse statistical-mechanical methodologies that we have devised to optimize interaction potentials in soft matter systems that correspond to stable "target" structures. We are interested in finding the…
We present an effective non-relativistic theory of self-interacting dark matter. We classify the long range interactions and discuss how they can be generated from quantum field theories. Generic dark sectors can generate singular…
Non-gravitational interactions between dark matter particles with strong scattering, but relatively small annihilation and dissipation, has been proposed to match various observables on cluster and group scales. In this paper, we present…
The $GW$ approximation is a widely used framework for studying correlated materials, but it struggles with certain limitations, such as its inability to explain pseudogap phenomena. To overcome these problems, we propose a systematic…