Related papers: Linear response time-dependent density functional …
A general non-linear response theory is derived for an arbitrary time-dependent Hamiltonian, not necessarily obeying time-reversal symmetry. This allows us to obtain a greatly generalized Kubo type formula. Applied to a mesoscopic system…
We study the finite temperature Fermi-liquid to non-Fermi-liquid crossover in the 2D Hubbard model for a range of dopings using the self-consistent ladder dual fermion method. We consider relatively high temperatures where we identify a…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
We perform an ab-initio comparison between nonequilibrium dynamical mean-field theory and optical lattice experiments by studying the time evolution of double occupations in the periodically driven Fermi-Hubbard model. For off-resonant…
A general quantum adiabatic theorem with and without the time-dependent orthogonalization is proven, which can be applied to understand the origin of activation energies in chemical reactions. Further proofs are also developed for the…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excited-state densities. The ensemble energy (i.e. the…
The quantum dynamics away from equilibrium is of fundamental interest for interacting many-body systems. In this letter, we study tilted many-body systems using the effective Hamiltonian derived from the microscopic description. We first…
Autoionizing resonances that arise from the interaction of a bound single-excitation with the continuum can be accurately captured with the presently used approximations in time-dependent density functional theory (TDDFT), but those arising…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
Fluctuation-dissipation relations have received significant attention as a potential method for defining an effective temperature in nonequilibrium systems. The successful development of an effective temperature would be an important step…
Two of the most popular quantum mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a 1D double-well potential, a model of atoms in a…
We prove the validity of linear response theory at zero temperature for perturbations of gapped Hamiltonians describing interacting fermions on a lattice. As an essential innovation, our result requires the spectral gap assumption only for…
The general theory of time-dependent frequency and time-dependent mass ('effective mass') is described.The general theory for time-dependent harmonic- oscillator is applied in the present research for studying certain quantum effects in the…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
Within the tight-binding model taking into account the Coulomb repulsion of electrons at one site (the Hubbard model), an exact calculation of the Fourier transform of the anticommutator Green's function of the C2 dimer as a structural…
Fluctuation dissipation theorems connect the linear response of a physical system to a perturbation to the steady-state correlation functions. Until now, most of these theorems have been derived for finite-dimensional systems. However, many…