Related papers: Density-Matrix Propagation Driven by Semiclassical…
The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We investigate the behavior of disordered interacting electrons in the insulating regime. Our study is based on the quantum Coulomb glass model which is obtained from the classical Coulomb glass by adding hopping matrix elements between…
This paper considers the probability density and current distributions generated by a point-like, isotropic source of monoenergetic charges embedded into a uniform magnetic field environment. Electron sources of this kind have been realized…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
The addition of tunnel barriers to open chaotic systems, as well as representing more general physical systems, leads to much richer semiclassical dynamics. In particular, we present here a complete semiclassical treatment for these…
We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the…
We present a constructive solution to the N-representability problem---a full characterization of the conditions for constraining the two-electron reduced density matrix (2-RDM) to represent an N-electron density matrix. Previously known…
The one-particle exchange in the double folded model is analyzed. To this aim the Extended Thomas-Fermi approach to the one-body density matrix is used. The nucleon- nucleon force with Yukawa, Gauss and Coulomb-type form factors are…
The solutions of the Wigner-transformed time-dependent Hartree--Fock--Bogoliubov equations are studied in the constant-$\Delta$ approximation. This approximation is known to violate particle-number conservation. As a consequence, the…
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…
We study smooth, caustic-free, chaotic semiclassical dynamics on two-dimensional phase space and find that the dynamics can be approached by an iterative procedure which constructs an approximation to the exact long-time semiclassical…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
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…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Exchange interaction strongly influences the long-range behavior of localized electron orbitals and quantum tunneling amplitudes.In the Hartree-Fock approximation the exchange produces a power-law decay instead of the usual exponential…