Related papers: Generalized time-dependent generator coordinate me…
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…
Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…
The operator definition of generalised transverse-momentum-dependent (GTMD) distributions is exploited to compute for the first time the full set of one-loop corrections to the off-forward matching functions. These functions allow one to…
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…
Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot--dependence…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of…
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for…
We introduce a novel framework for Generalized Tensor Transforms (GTTs), constructed through an $n$-fold tensor product of an arbitrary $b \times b$ unitary matrix $W$. This construction generalizes many established transforms, by providing…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
The Generator Coordinate Method (GCM) in the Gaussian Overlap Approximation (GOA) is applied to a description of the nuclear quadrupole collective states. The full five-dimensional quadrupole tensor is used as a set of the generator…
The collective motion of a finite nuclear system is investigated by numerical simulation and by linear response theory. Using a pseudo-particle simulation technique we analyze the giant resonances with a multipole decomposition scheme. We…
Controlling the continuum limit and extracting effective gravitational physics are shared challenges for quantum gravity approaches based on quantum discrete structures. The description of quantum gravity in terms of tensorial group field…
Equations of motion are derived for the normal and the anomalous single-electron density matrices of a Fermi liquid using a time dependent finite temperature generalized coherent state (GCS) variational ansatz for the many-body density…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent…
Next-generation gravitational wave (GW) experiments will explore higher frequency ranges, where GW wavelengths approach the size of the detector itself. In this regime, GWs may be detected not just through the well-known mechanical…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…