Related papers: Generalized time-dependent generator coordinate me…
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy…
In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…
A collective coordinate theory is develop for soliton ratchets in the damped discrete sine-Gordon model driven by a biharmonic force. An ansatz with two collective coordinates, namely the center and the width of the soliton, is assumed as…
Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than…
The Generalized Method of Moments (GMM) is a partition of unity based technique for solving electromagnetic and acoustic boundary integral equations. Past work on the GMM for electromagnetics was confined to geometries modeled by piecewise…
The predictions of the geometric collective model (GCM) for different sets of Hamiltonian parameter values are related by analytic scaling relations. For the quartic truncated form of the GCM -- which describes harmonic oscillator, rotor,…
Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…
A generalization of the density-functional based tight-binding method (DFTB) for the use with range-separated exchange-correlation functionals is presented. It is based on the Generalized Kohn-Sham (GKS) formalism and employs the density…
We introduce a general framework for defining context-dependent time distributions in quantum systems using projective measurements. The time-of-flow (TF) distribution, derived from population transfer rates into a measurement subspace,…
This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…
By using stochastic ensembles of walkers in physical and in one-body Hilbert spaces the recently proposed time-dependent quantum Monte Carlo (TDQMC) method offers the unique capability to calculate one-body density matrices at fully…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We discuss issues related to pairing dynamics in nuclear large amplitude collective motion. The examples of effects which are not properly described within BCS theory are presented. In the second part we review properties of TDDFT and in…
We study the structure of generalized parton distributions in spin 0 nuclei within a microscopic approach for nuclear dynamics. GPDs can be used on one side as tools to unravel the deep inelastic transverse structure of nuclei in terms of…
We prove that the theorems of TDDFT can be applied to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used…
The breathing-mode giant monopole resonance (GMR) is studied within the framework of the relativistic mean-field theory using the Generator Coordinate Method (GCM). The constrained incompressibility and the excitation energy of isoscalar…
A summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-V\'en\'eroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the…