Related papers: An Extended Mixed Quantum/Classical Approach for Q…
A recently proposed classical-trajectory dynamical screening model for the description of multiple ionization and capture during ion-water molecule collisions is extended to incorporate dynamical screening on both the multi-center target…
When a cold atomic gas is illuminated by a quasi-resonant laser beam, light-induced dipole-dipole correlations make the scattering of light a cooperative process. Once a fluid description is adopted for the atoms, many scattering properties…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
We present theoretical results of the calculations of optical functions for Cu$_2$O quantum well (QW) with Rydberg excitons in an external homogeneous electric field of an arbitrary field strength. Two configurations of an external electric…
X-ray diffractometers primarily designed for surface x-ray diffraction are often used to measure the diffraction from powders, textured materials, and fiber-texture samples in so-called $2\theta$ scans. Unlike high-energy powder diffraction…
In this work the path integral formulation for rigid rotors, proposed by M\"user and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
Refraction of an optical probe beam by a plasma can be measured with angular filter refractometry (AFR), which produces an image containing intensity contours that correspond to curves of constant refraction angle. Further analysis is…
The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15, 2233-2245), is extended to the evaluation of nuclear gradients and the calculation of IR spectra…
Near-field infrared spectroscopy by elastic scattering of light from a probe tip resolves optical contrasts in materials at dramatically sub-wavelength scales across a broad energy range, with the demonstrated capacity for chemical…
In imaging-based studies of flow around solid objects, it is useful to have materials that are refractive-index-matched to the surrounding fluid. However, materials currently in use are usually rigid and matched to liquids that are either…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
We introduce a quantum Monte Carlo inspired reweighting scheme to accurately compute energies from optimally short quantum circuits. This effectively hybrid quantum-classical approach features both entanglement provided by a short quantum…
Fully implicit timestepping methods have several potential advantages for atmosphere/ocean simulation. First, being unconditionally stable, they degrade more gracefully as the Courant number increases, typically requiring more solver…
Reliable control of the deposition process of optical films and coatings frequently requires monitoring of the refractive index profile throughout the layer. In the present work a simple in situ approach is proposed which uses a WKBJ matrix…
Coupled nonlinear Schr\"odinger equations model various physical phenomena, such as wave propagation in nonlinear optics, multi-component Bose-Einstein condensates, and shallow water waves. Despite their extensive applications, analytical…