Exact density-functional potentials for time-dependent quasiparticles.

نویسندگان

  • J D Ramsden
  • R W Godby
چکیده

We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wave packet of nonzero crystal momentum added to a ground-state model semiconductor. The potential is observed to have a highly nonlocal functional dependence on the charge density, in both space and time, giving rise to features entirely lacking in local or adiabatic approximations. The dependence of the nonequilibrium part of the Kohn-Sham electric field on the local current and charge density is identified as a key element of the correct Kohn-Sham functional.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Excitation Energies from Time-Dependent Density Functional Theory Using Exact and Approximate Potentials

The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied. Excitation energies of the helium and beryllium atoms are calculated, both from the exact Kohn-Sham ground-state potential, and from two orbital-dependent approximations. These are exact exchange and self-interacti...

متن کامل

Exact Kohn-Sham eigenstates versus quasiparticles in simple models of strongly correlated electrons

We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the singleand double-site versions of the Anderson, Hubbard, and spinless fermion models. The exact exchange and correlation potentials keep the full nonlocal dependence on electron occupations. The analytic expressions allow us to compare ...

متن کامل

Adiabatic approximation in nonperturbative time-dependent density-functional theory.

We construct the exact exchange-correlation potential of time-dependent density-functional theory and the approximation to it that is adiabatic but exact otherwise. For the strong-field double ionization of the Helium atom these two potentials are virtually identical. Thus, memory effects play a negligible role in this paradigm process of nonlinear, nonperturbative electron dynamics. We identif...

متن کامل

Real Time Density Functional Simulations of Quantum Scale Conductance

We study electronic conductance through single molecules by subjecting a molecular junction to a time dependent potential and propagating the electronic state in real time using time-dependent density functional theory (TDDFT). This is in contrast with the more common steady-state nonequilibrium Green’s function (NEGF) method. We start by examining quantum scale conductance methods in both the ...

متن کامل

v 1 9 S ep 1 99 8 Exact exchange - correlation potential for a time - dependent two electron system

We obtain an exact solution of the time-dependent Schrödinger equation for a two-electron system confined to a plane by an isotropic parabolic potential whose curvature is periodically modulated in time. From this solution we compute the exact time-dependent exchange correlation potential vxc which enters the Kohn-Sham equation of time-dependent density functional theory. Our exact result provi...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Physical review letters

دوره 109 3  شماره 

صفحات  -

تاریخ انتشار 2012