Related papers: A Time Dependent Multi-Determinant approach to nuc…
An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
Dirac-Frenkel variational method with Davydov D2 trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature…
This work presents a computational framework for studying reaction dynamics via wavepacket propagation, employing the multiconfiguration time-dependent Hartree (MCTDH) method and its multilayer extension (ML-MCTDH) as the core…
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…
Developed originally for the Holstein polaron, the Davydov D1 ansatz is an efficient, yet extremely accurate trial state for time-dependent variation of the spin-boson model [J. Chem. Phys. 138, 084111 (2013)]. In this work, the…
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix…
Application of the time-dependent variational principle to a linear combination of frozen-width Gaussians describing the nuclear wavefunction provides a formalism where the total energy is conserved. The computational downside of this…
We rigorously study the long time dynamics of solitary wave solutions of the nonlinear Schr\"odinger equation in {\it time-dependent} external potentials. To set the stage, we first establish the well-posedness of the Cauchy problem for a…
We derive the Abraham-Lorentz-Dirac (ALD) equation in the framework of the electrodynamic theory associated with Stueckelberg manifestly covariant canonical mechanics. In this framework, a particle worldline is traced out through the…
In this paper, we present the results of our investigation relating particle dynamics and non-commutativity of space-time by using Dirac's constraint analysis. In this study, we re-parameterise the time $t=t(\tau)$ along with $x=x(\tau)$…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…
Three approaches are considered to solve the equation which describes the time-dependent diffusive shock acceleration of test particles at the non-relativistic shocks. At first, the solution of Drury (1983) for the particle distribution…
The Dynamic-Mode Decomposition (DMD) is a well established data-driven method of finding temporally evolving linear-mode decompositions of nonlinear time series. Traditionally, this method presumes that all relevant dimensions are sampled…
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together,…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
This paper formulates time-dependent, force-free, degenerate electrodynamics as a hyperbolic system of conservation laws. It is shown that this system has four characteristic modes, a pair of fast waves propagating with the speed of light…
In this paper, we generalize a previous relativistic $1+1$-dimensional model for two mass-less Dirac particles with relativistic contact interactions to the $N$-particle case. Our model is based on the notion of a multi-time wave function…
In this paper we are concerned with Trefftz discretizations of the time-dependent linear wave equation in anisotropic media in arbitrary space dimensional domains $\Omega \subset \mathbb{R}^d~ (d\in \mathbb{N})$. We propose two variants of…