0000000000201225

AUTHOR

Luis Cort

showing 2 related works from this author

Strictly correlated electrons approach to excitation energies of dissociating molecules

2019

In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density functional theory of so-called strictly correlated electrons (SCE). We map out the full two-particle wave function for a wide range of bond distances and interaction strengths and obtain analytic results for the two-particle states and eigenenergies in various limits of strong and weak interactions, and in the limit of large bond distance. We then study the so-called Hartree-exchange-correlation (Hxc) kernel of time-dependent density functional theory which is a key ingredient in calculating excitation energies. We study an approximation b…

two-electron diatomic moleculeFOS: Physical sciencesElectron01 natural sciences010305 fluids & plasmasCondensed Matter - Strongly Correlated ElectronsQuantum mechanics0103 physical sciencesstrictly correlated electrons010306 general physicsWave functionAdiabatic processta116approximationdensity functional theoryPhysicsStrongly Correlated Electrons (cond-mat.str-el)ta114tiheysfunktionaaliteoriamolekyylitDiatomic moleculeBond lengthDensity functional theoryLocal-density approximationapproksimointiExcitation
researchProduct

Time-dependent density-functional theory for strongly interacting electrons

2017

We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density response function, is studied in the limit of large repulsive interactions between the electrons and we give analytical results for these quantities as an asymptotic expansion in powers of the square root of the interaction strength. We find that in the strong interaction limit the three leading terms in the expansion of the kernel act instantaneously while memory terms only appear in the next orders. We further derive an alternative expansion for the ker…

Physicsta114Strongly Correlated Electrons (cond-mat.str-el)010304 chemical physicsStrong interactionelectronsFOS: Physical sciencesElectronTime-dependent density functional theoryelektronit01 natural sciencesAdiabatic theoremCondensed Matter - Strongly Correlated Electronstime-dependent density functional theoryQuantum nonlocalityQuantum mechanics0103 physical sciencesDensity functional theory010306 general physicsAsymptotic expansionAdiabatic processPhysical Review A
researchProduct