相关论文: Static correlation beyond the random phase approxi…

The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external…

We study the dissociation of H$_2$$^+$ in uv laser pulses by solving the non-Born-Oppenheimer time-dependent Schr\"{o}dinger equation as a function of the photon energy $\omega$ of the pulse. Significant enhancements of the dissociation…

We develop a time-dependent Hartree-Fock approximation that is appropriate for Bose-condensed systems. Defining a {\it depletion Green's function} allows the construction of condensate and depletion particle densities from eigenstates of a…

An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density functional and long-range random phase…

Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…

The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…

The aim of the present letter is to find the holographic entanglement entropy (HEE) in 2D holographic superconductors (HSC). Indeed, it is possible to compute the exact form of this entropy due to an advantage of approximate solutions…

We investigate the performance of the range-separated hybrid (RSH) scheme, which combines long-range Hartree-Fock (HF) and a short-range density-functional approximation (DFA), for calculating photoexcitation/photoionization spectra of the…

We present in detail a method we recently introduced (PRL. 103, 176404 (2009)) to describe finite systems in and out of equilibrium, where the evolution in time is performed via the Kadanoff-Baym Equations (KBE) within Many-Body…

Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and…

Background: Heavy atomic nuclei are often described using the Hartree-Fock-Bogoliubov (HFB) method. In principle, this approach takes into account Pauli effects and pairing correlations while other correlation effects are mimicked through…

Recovering properties of correlation functions is typically challenging. On one hand, experimentally, it requires measurements with a temporal resolution finer than the system's dynamics. On the other hand, analytical or numerical analysis…

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…

We investigate the correlation properties in the steady state of driven-dissipative interacting bosonic systems in the quantum regime, as for example non-linear photonic cavities. Specifically, we consider the Bose-Hubbard model on a…

Non-Hermitian skin effects (NHSEs) have recently been extensively studied at the single-particle level. When many-body interactions become dominant, novel non-Hermitian phenomena can emerge. In this work, we propose an experimentally…

Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…

Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…

The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…

Transition of an electron from a free to a bound state is critical in determining the qualitative shape of the spectrum in high-order harmonic generation (HHG), and in tomographic imaging of orbitals. We calculate and compare the…