Related papers: Density-Matrix Propagation Driven by Semiclassical…
The transition-matrix ($T$-matrix) approach provides a general formalism to study scattering problems in various areas of physics, including acoustics (scalar fields) and electromagnetics (vector fields), and is related to the theory of the…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
The derivation of effective macroscopic theories approximating microscopic systems of interacting particles is a major question in non-equilibrium statistical mechanics. In these notes we present an approximation of systems made by many…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
We consider density-density correlations in the one-dimensional Hubbard model at half filling. On intuitive grounds one might expect them to exhibit an exponential decay. However, as has been noted recently, this is not obvious from the…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
The two-site Holstein model represents a first non-trivial paradigm for the interaction between an itinerant charge with a quantum oscillator, a very common topic in different ambits. Exact results can be achieved both analytically and…
The finite-temperature transport properties of the spinless interacting fermion model coupled to non-interacting leads are investigated. Employing the unrestricted time-dependent Hartree-Fock (HF) approximation, the transmission probability…
The single-particle dynamics close to a metal-to-insulator transition induced by strong repulsive interaction between the electrons is investigated. The system is described by a half-filled Hubbard model which is treated by dynamic…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
We analyse the ground state of spinless fermions on a lattice in a weakly disordered potential, interacting via a nearest neighbour interaction, by applying the self-consistent Hartree-Fock approximation. We find that charge density…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
We construct a class of systems for which quantum dynamics can be expanded around a mean field approximation with essentially classical content. The modulus of the quantum overlap of mean field states naturally introduces a classical…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
We analyze the time evolution of the Bose-Hubbard model after a sudden quantum quench to a weakly interacting regime. Specifically, motivated by a recent experiment at Kyoto University, we numerically simulate redistribution of the kinetic…
The semiclassical approximation to the coherent state propagator requires complex classical trajectories in order to satisfy the associated boundary conditions, but finding these trajectories in practice is a difficult task that may…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…