Related papers: High-order geometric integrators for the local cub…
Single-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximating vibronic spectra. Here, we provide a new, symplectic…
Among the single-trajectory Gaussian-based methods for solving the time-dependent Schr\"{o}dinger equation, the variational Gaussian approximation is the most accurate one. In contrast to Heller's original thawed Gaussian approximation, it…
The paper gives a symplectic-geometric account of semiclassical Gaussian wave packet dynamics. We employ geometric techniques to "strip away" the symplectic structure behind the time-dependent Schr\"odinger equation and incorporate it into…
Numerical methods that preserve geometric invariants of the system, such as energy, momentum or the symplectic form, are called geometric integrators. In this paper we present a method to construct symplectic-momentum integrators for…
Many approximate solutions of the time-dependent Schr\"odinger equation can be formulated as exact solutions of a nonlinear Schr\"odinger equation with an effective Hamiltonian operator depending on the state of the system. We show that…
Simulation and analysis of multidimensional dynamics of a quantum non-Hmeritian system is a challenging problem. Gaussian wavepacket dynamics has proven to be an intuitive semiclassical approach to approximately solving the dynamics of…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
Geometric integrators of the Schr\"{o}dinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement, but, unfortunately, is restricted to…
Gaussian wavepackets are a popular tool for semiclassical analyses of classically chaotic systems. We demonstrate that they are extremely powerful in the semiquantal analysis of such systems, too, where their dynamics can be recast in an…
In this paper we are concerned with the analysis of a class of geometric integrators, at first devised in [14, 18], which can be regarded as an energy-conserving variant of Gauss collocation methods. With these latter they share the…
We develop structure-preserving time integration schemes for Gaussian wave packet dynamics associated with the magnetic Schr\"odinger equation. The variational Dirac--Frenkel formulation yields a finite-dimensional Hamiltonian system for…
In this work we derive and analyze variational integrators of higher order for the structure-preserving simulation of mechanical systems. The construction is based on a space of polynomials together with Gauss and Lobatto quadrature rules…
In the last two decades, significant effort has been put in understanding and designing so-called structure-preserving numerical methods for the simulation of mechanical systems. Geometric integrators attempt to preserve the geometry…
This paper develops a structure-preserving numerical integration scheme for a class of higher-order mechanical systems. The dynamics of these systems are governed by invariant variational principles defined on higher-order tangent bundles…
In this paper, we present a new variational integrator for problems in Lagrangian mechanics. Using techniques from Galerkin variational integrators, we construct a scheme for numerical integration that converges geometrically, and is…
We extend our previous work on symplectic semiclassical Gaussian wave packet dynamics to incorporate electromagnetic interactions by including a vector potential. The main advantage of our formulation is that the equations of motion derived…
Classical hardness-of-sampling results are largely established for random quantum circuits, whereas analog simulators natively realize time evolutions under geometrically local Hamiltonians. Does a typical such Hamiltonian already yield…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
A numerical integration method for guiding-center orbits of charged particles in toroidal fusion devices with three-dimensional field geometry is described. Here, high order interpolation of electromagnetic fields in space is replaced by a…
Reducing the dimensionality and uncertainty of design spaces is a key prerequisite for shape optimisation in computationally intensive fluid problems. However, running these analyses at an offline stage itself poses a computationally…