Related papers: Multidimensional quantum dynamics with explicitly …
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…
We present a new approach based on real time domain Feynman path integrals (RTPI) for electronic structure calculations and quantum dynamics, which includes correlations between particles exactly but within the numerical accuracy. We…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
Microscopic methods and tools to describe nuclear dynamics have considerably been improved in the past few years. They are based on the time-dependent Hartree-Fock (TDHF) theory and its extensions to include pairing correlations and quantum…
A low-dimensional model (LDM) for turbulent Rayleigh-Benard convection in a Cartesian cell with square domain, based on the Galerkin projection of the Boussinesq equations onto a finite set of empirical eigenfunctions, is presented. The…
Dimensionality reduction represents a crucial step in extracting meaningful insights from Molecular Dynamics (MD) simulations. Conventional approaches, including linear methods such as principal component analysis as well as various…
The transport of energy through radiation is very important in many astrophysical phenomena. In dynamical problems the time-dependent equations of radiation hydrodynamics have to be solved. We present a newly developed…
We present a new radiative transfer method (SPH-M1RT) that is coupled dynamically with smoothed particle hydrodynamics (SPH). We implement it in the (task-based parallel) SWIFT galaxy simulation code but it can be straightforwardly…
Single-file diffusion is a paradigm for strongly correlated classical stochastic many-body dynamics and has widespread applications in soft condensed matter and biophysics. However, exact results for {single-file} systems are sparse and…
We relax the usual diagonal constraint on the matrix representation of the eigenvalue wave equation by allowing it to be tridiagonal. This results in a larger solution space that incorporates an exact analytic solution for the non-central…
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have…
In this work, we prove rigorous error estimates for a hybrid method introduced in [15] for solving the time-dependent radiation transport equation (RTE). The method relies on a splitting of the kinetic distribution function for the…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
Transient diffusion equations arise in many branches of engineering and applied sciences (e.g., heat transfer and mass transfer), and are parabolic partial differential equations. It is well-known that, under certain assumptions on the…
The exact propagators of two one-dimensional systems with time-dependent external fields are presented by following the path-integral method. It is shown that the Bloch acceleration theorem can be generalized to the impulse-momentum theorem…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
A one-dimensional system of bosons interacting with contact and single-Gaussian forces is studied with an expansion in hyperspherical harmonics. The hyperradial potentials are calculated using the link between the hyperspherical harmonics…
Efficient methods for generating samples of wave packet trajectories are needed to build machine learning models for quantum dynamics. However, simulating such data by direct integration of the time-dependent Schrodinger equation can be…
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in…
We demonstrate the application of transition state theory to wave packet dynamics in metastable Schr\"odinger systems which are approached by means of a variational ansatz for the wave function and whose dynamics is described within the…