Related papers: Time-dependent density functional theory with twis…
For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…
We illustrate the scope of Time Dependent Density Functional Theory (TDDFT) for strongly correlated (lattice) models out of equilibrium. Using the exact many body time evolution, we reverse engineer the exact exchange correlation (xc)…
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes.…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
In 2D topological insulators (TIs) based on semiconductor quantum wells such as HgTe/CdTe or InAs/GaSb/AlSb, spin polarized edge states have been predicted with a massless Dirac like dispersion. In a hard wall treatment based on the 4 x 4…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We study the effects of a finite cubic volume with twisted boundary conditions on pseudoscalar mesons. We first apply chiral perturbation theory in the p-regime and calculate the corrections for masses, decay constants, pseudoscalar…
The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
We model the dynamics of a closed quantum system brought out of mechanical equilibrium, undergoing a non-driven, spontaneous, thermodynamic transformation. In particular, we consider a quantum particle in a box with a moving and insulating…
Explaining quantum many-body dynamics is a long-held goal of physics. A rigorous operator algebraic theory of dynamics in locally interacting systems in any dimension is provided here in terms of time-dependent equilibrium (Gibbs)…
For a wide class of noninteracting tight-binding models in one dimension we present an analytical solution for all scattering and edge states on a half-infinite system. Without assuming any symmetry constraints we consider models with…
In this paper a new formulation of quantum dynamics of totally constrained systems is developed, in which physical quantities representing time are included as observables. In this formulation the hamiltonian constraints are imposed on a…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation…
Critical systems are described by conformal field theories, whose dynamics can be exactly solved in two dimensions. In the presence of a boundary, with the so-called method of images it is possible to study the surface critical behaviour of…
In lattice quantum field theories with topological sectors, simulations at fine lattice spacings --- with typical algorithms --- tend to freeze topologically. In such cases, specific topological finite size effects have to be taken into…