Related papers: Optimized effective potential forces with the plan…
We report a mathematically rigorous technique which facilitates the optimization of various optical properties of electromagnetic fields in free space and including scattering interactions. The technique exploits the linearity of…
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…
We calculate effective potentials in scalar field theories on the maximally supersymmetric pp-wave background in ten dimensions. For this purpose we have to work in the light-cone formulation, and hence we introduce two methods to compute…
A theory for obtaining waveform for the effective entrainment of a weakly forced oscillator is presented. Phase model analysis is combined with calculus of variation to derive a waveform with which entrainment of an oscillator is achieved…
We provide a closed form upper bound formulation for the average pairwise-error probability (PEP) of selective decode and forward (SDF) cooperation protocol for a keyhole (pinhole) channel condition. We have employed orthogonal space-time…
Linear and nonlinear resonant states can be restrictive: they exist at particular discrete states in frequency and/or elasticity, under particular (e.g., simple-harmonic) waveforms. In forced oscillators, this restrictiveness is an obstacle…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
We report an infinite number of orthonormal wave functions bases for the quantum problem of a free particle in presence of an applied external magnetic field. Each set of orthonormal wave functions (basis) is labeled by an integer $p$,…
We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p- and d-waves we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials.…
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…
Hybrid exchange-correlation functionals provide superior electronic structure and optical properties of semiconductors or insulators as compared to semilocal exchange-correlation potentials due to admixing a portion of the non-local exact…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We calculate for the first time the static properties of the deuteron, within the framework of supersymmetric quantum mechanics, analytically. A new effective potential and its partner are derived from a superpotential so that all…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…
We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which…
The effective potential theory is a physically motivated method for extending traditional plasma transport theories to stronger coupling. It is practical in the sense that it is easily incorporated within the framework of the Chapman-Enskog…