Related papers: Quantitative Predictions of Photoelectron Spectra …
Recent experiments have revealed the profound effect of strong light-matter interactions in optical cavities on the electronic ground state of molecular systems. This phenomenon, known as vibrational strong coupling (VSC), can modify…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
We present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate that if interactions of cavity photon modes with both nuclear…
This research thesis presents a novel higher-order spectral element method (SEM) formulated in cylindrical coordinates for analyzing electromagnetic fields in waveguides filled with complex anisotropic media. In this study, we consider a…
Multidimensional coherent optical spectroscopy is one of the most powerful tools for investigating complex quantum mechanical systems. While it was conceived decades ago in magnetic resonance spectroscopy using micro- and radio-waves, it…
A method is presented for the determination of complex-valued compression and shear elastic moduli of polymers for ultrasound applications. The resulting values, which are scarcely reported in the literature, are found with uncertainties…
The Heavy Shell Model (HSM) (Y. Sun and C.-L. Wu, Phys. Rev. C 68, 024315 (2003)) was proposed to take the advantages of two existing models, the projected shell model (PSM) and the Fermion Dynamical Symmetry Model (FDSM). To construct HSM,…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
A set of theoretical results [1-10] is reviewed, which concern calculations of energy spectra, density of energy levels, spin polarization, transport and optical properties (infrared absorption, luminescence) of semiconductor quantum dots…
Photoisomerization in a system with multiple electronic states and anharmonic potential surfaces in a dissipative environment is investigated using a rigorous numerical method employing quantum hierarchical Fokker-Planck equations (QHFPE)…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Imaging structures at the molecular level is a fast developing interdisciplinary research field that spans across the boundaries of physics and chemistry. High spatial resolution images of molecules can be obtained with photons or ultrafast…
This paper presents a high-accuracy higher-order multiscale method for solving multi-continuum problems in in highly heterogeneous media. First, microscopic unit cell functions are defined, leading to the derivation of macroscopic…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field…
Quantitative ultrasound (QUS) aims to find properties of scatterers which are related to the tissue microstructure. Among different QUS parameters, scatterer number density has been found to be a reliable biomarker for detecting different…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
Quantum gas microscopy with atoms in optical lattices provides remarkable insights into the real space properties of many-body systems, but does not directly reveal the nature of their fundamental excitation spectrum. Here, we demonstrate…
Photophysical aggregates are ubiquitous in many solid-state microstructures adopted by conjugated polymers, in which $\pi$ electrons interact with those in other polymer chains or those in other chromophores along the chain. These…