Related papers: Linear response and resonances in adiabatic time-d…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
We develop a Hamiltonian theory for a time dispersive and dissipative (TDD) inhomogeneous medium, as described by a linear response equation respecting causality and power dissipation. The canonical Hamiltonian constructed here exactly…
Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the…
We consider a second order linear evolution equation with a dissipative term multiplied by a time-dependent coefficient. Our aim is to design the coefficient in such a way that all solutions decay in time as fast as possible. We discover…
The adiabatic connection formalism, usually based on the first-order perturbation theory, has been generalized to an arbitrary order. The generalization stems from the observation that the formalism can be derived from a properly arranged…
We continue our study of the linear response of a nonequilibrium system. This Part II concentrates on models of open and driven inertial dynamics but the structure and the interpretation of the result remain unchanged: the response can be…
The paper deals with the problem of existence of a convergent "strong" normal form in the neighbourhood of an equilibrium, for a finite dimensional system of differential equations with analytic and time-dependent non-linear term. The…
Basing on the theory of Feynman's influence functional and its hierarchical equations of motion, we develop a linear response theory for quantum open systems. Our theory provides an effective way to calculate dynamical observables of a…
We apply the adiabatic time-dependent density functional theory to magnetic ci the real-space, real-time computational method. The standard formulas for the MCD response and its A and B terms are derived from the observables in the…
We present a diagrammatic formulation of a theory for the time dependence of density fluctuations in equilibrium systems of interacting Brownian particles. To facilitate derivation of the diagrammatic expansion we introduce a basis that…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
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…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
We address and quantify the role of non-adiabaticity ("memory effects") in the exchange-correlation (xc) functional of time-dependent density functional theory (TDDFT) for describing non-linear dynamics of many-body systems. Time-dependent…
Besides the traditional circuit-based model of quantum computation, several quantum algorithms based on a continuous-time Hamiltonian evolution have recently been introduced, including for instance continuous-time quantum walk algorithms as…
By stating the adiabatic theorem of quantum mechanics in a clear and rigorous way, we establish a necessary condition and a sufficient condition for its validity, where the latter is obtained employing our recently developed adiabatic…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
Understanding the linear response of any system is the first step towards analyzing its linear and nonlinear dynamics, stability properties, as well as its behavior in the presence of noise. In non-Hermitian Hamiltonian systems, calculating…
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…