Related papers: Quantum propagation scheme using Hagedorn wave pac…
Hagedorn wavepackets have been used to compute single vibronic level (SVL) spectra efficiently in model harmonic potentials. To make the Hagedorn approach practical for realistic polyatomic molecules with anharmonicity, here we combine…
We construct a semiclassical theory for propagation of an optical wavepacket in non-conducting media with periodic structures of dielectric permittivity and magnetic permeability, i.e., non-conducting photonic crystals. We employ a…
WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled…
The radiation transfer equation is widely used for simulating such as heat transfer in engineering, diffuse optical tomography in healthcare, and radiation hydrodynamics in astrophysics. By combining the lattice Boltzmann method, we propose…
In simulation-based engineering design with time-consuming simulators, Gaussian process (GP) models are widely used as fast emulators to speed up the design optimization process. In its most commonly used form, the input of GP is a simple…
In this paper we numerically solve the time dependent Schr\"odinger equation for scenarios using wave packets. These examples include the free wave packet, which we use to show the difference between group and phase velocities, the packet…
Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely on pre-defined collective variables that are often difficult…
Several Lagrangian methodologies have been proposed in recent years to simulate advection-dispersion of solutes in fluids as a mass exchange between numerical particles carrying the fluid. In this paper, we unify these methodologies,…
The document covers the fundamental algorithm of backward propagation from the point of view of reconstructing the wavefield captured by a "screen" in an imaging system. Owing to a property of the Helmholtz equation, wavefields have an…
This companion paper to [D. Picconi et al., J. Chem. Phys. 150 (2019)] presents quantum dynamical simulations, using the Gaussian-based multiconfigurational time-dependent Hartree (G-MCTDH) method, of time-resolved coherent Raman…
Multiscale problems are computationally costly to solve by direct simulation because the smallest scales must be represented over a domain determined by the largest scales of the problem. We have developed and analyzed new numerical methods…
We study the massless limit of the Klein-Gordon (K-G) equation in 1+1 dimensions with static complex potentials as an attempt to give an alternative, but equivalent, representation of plane electromagnetic (em) wave propagation in active…
We introduce a simple, efficient and accurate nonnegative preserving numerical scheme for simulating the square-root process. The novel idea is to simulate the integrated square-root process first instead of the square-root process itself.…
A pulse of matter waves may dramatically change its shape when traversing an absorbing barrier with time-dependent transparency. Here we show that this effect can be utilized for controlled manipulation of spatially-localized quantum…
We present a renewed wave-packet analysis based on the following ideas: if a quantum one-particle scattering process and the corresponding state are described by an indivisible wave packet to move as a whole at all stages of scattering,…
This work presents algorithms for the efficient implementation of discontinuous Galerkin methods with explicit time stepping for acoustic wave propagation on unstructured meshes of quadrilaterals or hexahedra. A crucial step towards…
High order accurate and explicit time-stable solvers are well suited for hyperbolic wave propagation problems. As a result of the complexities of real geometries, internal interfaces and nonlinear boundary and interface conditions,…
Recent theoretical and experimental advances have shed light on the existence of so-called `perfectly transmitting' wavefronts with transmission coefficients close to 1 in strongly backscattering random media. These perfectly transmitting…
Recent advances in laser technology have enabled tremendous progress in photochemistry, at the heart of which is the breaking and formation of chemical bonds. Such progress has been greatly facilitated by the development of accurate…
We present a self-consistent quantum optics approach to calculating the surface enhanced Raman spectrum of molecules coupled to arbitrarily shaped plasmonic systems. Our treatment is intuitive to use and provides fresh analytical insight…