相关论文: Efficient Quantum Vibrational Spectroscopy of Wate…
Water is the most important solvent in nature. It is a crucial issue to study interactions among water molecules. Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful tools to detect magnetic interactions for the…
Optical emission spectroscopy applied to non-equilibrium plasmas in molecular gases can give important information on basic plasma parameters, including the rotational, vibrational temperatures and densities of the investigated radiative…
One region of the electromagnetic spectrum that is relatively unexploited for materials characterization is the millimeter wave band (frequencies roughly between 40 and 300 GHz). Millimeter wave techniques involve free-space…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
In this review, we discuss the use of continuous variable spectroscopy techniques for investigating quantum coherence and light-matter interactions in semiconductor systems with ultrafast dynamics. We focus on multichannel homodyne…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Ultrafast electron diffraction and time-resolved serial crystallography are the basis of the ongoing revolution in capturing at the atomic level of detail the structural dynamics of molecules. However, most experiments employ the classical…
This study established a quantum-classical hybrid framework that integrates quantum computing paradigm with meshfree finite particle method. By harnessing quantum superposition and entanglement, it hybridized the critical computational…
Studies of strongly nonlinear dynamical systems such as turbulent flows call for superior computational prowess. With the advent of quantum computing, a plethora of quantum algorithms have demonstrated, both theoretically and…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
A model of a bulk water system describing the vibrational motion of intramolecular and intermolecular modes is constructed, enabling analysis of its linear and nonlinear vibrational spectra, as well as the energy transfer processes between…
We demonstrate a miniaturised and highly robust system for performing Doppler-free spectroscopy on thermal atomic vapour for three frequencies as required for cold atom-based quantum technologies. The application of additive manufacturing…
The numerical simulation of interaction between free flow and porous media, governed by coupled Stokes/Navier--Stokes--Darcy flows, is critical for understanding fluid filtration and physiological transport, yet it is hindered by the high…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
Quantum computing holds potential for accelerating the simulation of fluid dynamics. However, hardware noise in the noisy intermediate-scale quantum era significantly distorts simulation accuracy. Although error magnitudes are frequently…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
Multi-photon quantum interference is the underlying principle for optical quantum information processing protocols. Indistinguishability is the key to quantum interference. Therefore, the success of many protocols in optical quantum…