Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

نویسندگان

  • N. Helbig
  • J. I. Fuks
  • M. Casula
  • M. J. Verstraete
  • M. A. L. Marques
  • I. V. Tokatly
  • A. Rubio
چکیده

N. Helbig,1 J. I. Fuks,1 M. Casula,2 M. J. Verstraete,3,4 M. A. L. Marques,5,4 I. V. Tokatly,1,6 and A. Rubio1,7 1Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento Fı́sica de Materiales, Universidad del Paı́s Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 San Sebastián, Spain 2CNRS and Institut de Minéralogie et de Physique des Milieux Condensés, case 115, 4 place Jussieu, F-75252 Paris Cedex 05, France 3Institut de Physique, Université de Liège, B-4000 Sart Tilman, Belgium 4European Theoretical Spectroscopy Facility 5Laboratoire de Physique de la Matière Condensée et Nanostructures, Université Lyon 1 et CNRS, F-69622 Villeurbanne Cedex, France 6IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao, Spain 7Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany (Received 1 December 2010; published 14 March 2011)

برای دانلود رایگان 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

Time-dependent density-functional theory beyond the adiabatic approximation: insights from a two-electron model system.

Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential V(xc)(r,t). An exact (i.e., nonadiabatic) extension of the ground-state LDA into the dynamical regime leads to a V(xc)(r,t) with a memory, which causes the electron dynamics to become dissipative. To illustrate and explain th...

متن کامل

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem is solved exactly by exploiting the mapping of the 1D N -electron problem onto an N -dimensional single electron problem. We analyze the performance of the ...

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

Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach

The density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (DFT). The Hyper-Netted Chain (HNC) approximation is used to write excess grand potential of the system with respect to the bulk value. The number density is expanded up to zero and first order in polarization to find the results. For the zero order in...

متن کامل

Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections

We study nonlinear adiabatic connection paths in density-functional theory using modified electron–electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allow us to define short-range exchange–correlation potentials and short-range local exchange–correlation energies per particle which we have calculated accurately for the...

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

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2011