Reduced Density Matrix Functional for Many-Electron Systems
نویسندگان
چکیده
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this produces more accurate results for finite systems. Moreover, it captures the correct band gap behavior for conventional semiconductors as well as strongly correlated Mott insulators, where a gap is obtained in absence of any magnetic ordering. ∗Electronic address: [email protected]
منابع مشابه
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 کاملUniform Electron Gas from Two-particle Wavefunctions
A common approach to the many-electron problem (atoms, molecules and solids) is its transformation into a fewer-particle problem. In Density Functional Theory 2 (DFT) one rewrites the ground-state energy of a many-electron system as a functional of just the one-electron density n(r), the diagonal part of the oneparticle reduced density matrix. In recent years, much attention has been devoted to...
متن کاملExplicit solver for the electronic V -representation problem
One route to numerically propagating quantum systems is time dependent density functional theory (TDDFT). The application of TDDFT to a particular system’s time evolution is predicated on V -representability which we have analyzed in a previous publication. In this work, we provide new insights concerning lattice V -representability using an newly developed explicit solver for the time-dependen...
متن کاملReduced purities as measures of decoherence in many-electron systems.
A hierarchy of measures of decoherence for many-electron systems that is based on the purity and the hierarchy of reduced electronic density matrices is presented. These reduced purities can be used to characterize electronic decoherence in the common case when the many-body electronic density matrix is not known and only reduced information about the electronic subsystem is available. Being de...
متن کاملGaussian phase-space representation of fermion dynamics: Beyond the time-dependent Hartree-Fock approximation
A Gaussian operator representation for the many-body density matrix of fermionic systems, developed by Corney and Drummond Phys. Rev. Lett. 93, 260401 2004 , is used to derive approximate decoupling schemes for their dynamics. In this approach the reduced single electron density-matrix elements serve as stochastic variables which satisfy an exact Fokker-Planck equation. The number of variables ...
متن کاملذخیره 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 2008