Related papers: An efficient algorithm for time propagation within…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
We propose a new explicit pseudo-energy and momentum conserving scheme for the time integration of Hamiltonian systems. The scheme, which is formally second-order accurate, is based on two key ideas: the integration during the time-steps of…
In this work, we present a new high order Discontinuous Galerkin time integration scheme for second-order (in time) differential systems that typically arise from the space discretization of the elastodynamics equation. By rewriting the…
Digital quantum simulation relies on Trotterization to discretize time evolution into elementary quantum gates. On current quantum processors with notable gate imperfections, there is a critical tradeoff between improved accuracy for finer…
Non-autonomous dynamical systems appear in a very wide range of interesting applications, both in classical and quantum dynamics, where in the latter case it corresponds to having a time-dependent Hamiltonian. However, the quantum…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
We present a simple method to expedite simulation of quantum wave-packet dynamics by more than a factor of $2$ with the Strang split-operator propagation. Dynamics of quantum wave-packets are often evaluated using the the \emph{Strang}…
Projective measurements of a single two-level quantum mechanical system (a qubit) evolving under a time-independent Hamiltonian produce a probability distribution that is periodic in the evolution time. The period of this distribution is an…
Lubrication equations allow to describe many structurin processes of thin liquid films. We develop and apply numerical tools suitable for their analysis employing a dynamical systems approach. In particular, we present a time integration…
The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the…
The time evolution of a closed quantum system is connected to its Hamiltonian through Schroedinger's equation. The ability to estimate the Hamiltonian is critical to our understanding of quantum systems, and allows optimization of control.…
Efficient and accurate numerical propagation of the time dependent Schroedinger equation is a problem with applications across a wide range of physics. This paper develops an efficient, trivially parallelizeable method for relaxing a trial…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
This paper presents a computational framework for modeling wave propagation in geometrically linear elastic materials characterized by algebraically nonlinear constitutive relations. We derive a specific form of the nonlinear wave equation…
Many records in environmental sciences exhibit asymmetric trajectories and there is a need for simple and tractable models which can reproduce such features. In this paper we explore an approach based on applying both a time change and a…
We consider the discretization of electromagnetic wave propagation problems by a discontinuous Galerkin Method based on Trefftz polynomials. This method fits into an abstract framework for space-time discontinuous Galerkin methods for which…