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In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
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…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
We have revisited the valence band electronic structure of NiO by means of hard x-ray photoemission spectroscopy (HAXPES) together with theoretical calculations using both the GW method and the local density approximation + dynamical…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
This paper investigates the planning and operational processes of modern distribution networks (DNs) hosting Distributed Energy Resources (DERs). While in the past the two aspects have been distinct, a methodology is proposed in this paper…
Driven by the exponential growth in data traffic and the limitations of Radio Frequency (RF) networks, Optical Wireless Communication (OWC) has emerged as a promising solution for high data rate communication. However, the inherently…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…
This paper is concerned with the numerical minimization of energy functionals in Hilbert spaces involving convex constraints coinciding with a semi-norm for a subspace. The optimization is realized by alternating minimizations of the…
In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation…
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…
Waveform optimization has recently been shown to be a key technique to boost the efficiency and range of far-field wireless power transfer (WPT). Current research has optimized transmit waveform adaptive to channel state information (CSI)…
We present an optimization of the reduction algorithm of one-loop amplitudes in terms of master integrals. It is based on the exploitation of the polynomial structure of the integrand when evaluated at values of the loop-momentum fulfilling…