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We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
Wave packet broadening in usual quantum mechanics is a consequence of dispersion behavior of the medium which the wave propagates in it. In this paper, we consider the problem of wave packet broadening in the framework of Generalized…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known complement, small angle x-ray scattering (SAXS), WAXS targets…
Beam-driven plasma-wakefield acceleration (PWFA) has emerged as a transformative technology with the potential to revolutionize the field of particle acceleration, especially toward compact accelerators for high-energy and high-power…
Within these studies, atomic scale molecular dynamics simulations have been performed to analyze the behavior of water droplets and ice clusters on hydrophilic and hydrophobic surfaces subjected to high-frequency vibrations. The methodology…
Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result,…
We propose and experimentally demonstrate a method to prepare a nonspreading atomic wave packet. Our technique relies on a spatially modulated absorption constantly chiseling away from an initially broad de Broglie wave. The resulting…
Quantum light spectroscopy, providing novel molecular information non-accessible by classical light, necessitates new computational tools when applied for complex molecular systems. We introduce two computational protocols for the molecular…
Quantum computing provides a novel avenue towards simulating dynamical phenomena, and, in particular, scattering processes relevant for exploring the structure of matter. However, preparing and evolving particle wave packets on a quantum…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We propose a scheme for triggering a dissipation dominated highly efficient excitation transfer from a single photon wave packet to a single quantum emitter. This single photon induced optical pumping turns dominant dissipative processes,…
A quantum-mechanical analysis of hyper-fast (faster than ballistic) diffusion of a quantum wave packet in random optical lattices is presented. The main motivation of the presented analysis is experimental demonstrations of hyper-diffusive…
The coherent manipulation of wave packets is an important tool in many areas of physics. We demonstrate the experimental realization of quasi-free wave packets of ultra-cold atoms bound by an external harmonic trap. The wave packets are…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
Simulating photo-dissociation processes is a challenging task when the number of states involved is significantly large. We present an ab-initio quantum model for strong field photo-dissociation processes which incorporates rotational…
High-brightness electron sources are a key ingredient to the development of compact accelerator-based light sources. The electron sources are commonly based on (linear) photoemission process where a laser pulse with proper wavelength…
Modulating macroscopic parameters of materials in time offers innovative avenues for manipulating electromagnetic waves. Due to such enticing prospects, the general research subject of time-varying systems is expanding today in different…
We report an experimental study of group-velocity dispersion effect on an entangled two-photon wavepacket, generated via spontaneous parametric down-conversion and propagating through a dispersive medium. Even in the case of using CW laser…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…