Related papers: Efficient Quantum Vibrational Spectroscopy of Wate…
Quantum spectroscopy seeks to probe chemical systems using nonclassical light, which has properties that are qualitatively and quantitatively different than conventional light sources. One promising technique uses intensity-correlated twin…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
In quantum theory, the inescapable interaction between a system and its surroundings would lead to a loss of coherence and leakage of information into the environment. An effective approach to retain the quantum characteristics of the…
How to characterize topological quantum phases is a fundamental issue in the broad field of topological matter. From a dimension reduction approach, we propose the concept of high-order band inversion surfaces (BISs) which enable the…
Many living organisms can exploit quantum mechanical effects to gain distinct biological advantages. In plants, photosynthesis uses quantum coherence to achieve near 100% efficiency in energy transfer. With advances in experimental…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
We use selected configuration interaction to calculate the zero-temperature mid-infrared (2800-3800 cm$^{-1}$) vibrational spectra of a water monomer, dimer, trimer, and hexamer in its cage and prism geometries. We use the recently…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…
Second-order nonlinear spectroscopy has proven to be a powerful tool in elucidating key chemical and structural characteristics at a variety of interfaces. However, the presence of interfacial potentials may lead to complications regarding…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…
Precision spectroscopy of solid-state systems is challenging due to inhomogeneous broadening. We describe a technique -- coherent quantum beats -- that enables the measurement of small frequency shifts within an inhomogeneously broadened…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Interference is the mechanism through which waves can be structured into the most fascinating patterns. While for sensing, imaging, trapping, or in fundamental investigations, structured waves play nowadays an important role and are…
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115…
In this work, the vibrational dynamics and spectroscopy of deuterated water molecules (D$_{2}$O) mimicking dense water layers at room temperature on the surfaces of two different C/N based materials with different N content and pore size,…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
The possibility to induce predetermined coherent quantum dynamics by controlling only the dissipative environmental parameters (such as temperature and pressure) is studied using the combined optimal control and environment engineering…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…