Related papers: Mixed Atomistic-Implicit Quantum/Classical Approac…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…
Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…
The oversampling multiscale finite element method (MsFEM) is one of the most popular methods for simulating composite materials and flows in porous media which may have many scales. But the method may be inapplicable or inefficient in some…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
The semi-empirical pseudopotential method (SEPM) has been widely applied to provide computational insights into the electronic structure, photophysics, and charge carrier dynamics of nanoscale materials. We present "DeepPseudopot", a…
A previously developed quantum reduced-order model is revised and applied, together with the domain decomposition, to develop the quantum element method (QEM), a methodology for fast and accurate simulation of quantum eigenvalue problems.…
We present a self-consistent quantum optics approach to calculating the surface enhanced Raman spectrum of molecules coupled to arbitrarily shaped plasmonic systems. Our treatment is intuitive to use and provides fresh analytical insight…
Plasmonic resonances of nanoparticles have drawn lots of attentions due to their interesting and useful properties such as strong field enhancements. These systems are typically studied using either classical electrodynamics or fully…
Nanoporous materials have attracted significant interest as an emerging platform for adsorption-related applications. The high-throughput computational screening became a standard technique to access the performance of thousands of…
Strong coupling of quantum emitters with confined electromagnetic modes of nanophotonic structures may be used to change optical, chemical and transport properties of materials, with significant theoretical effort invested towards a better…
The fundamental processes of absorption, stimulated and spontaneous emission, and elastic as well as inelastic scattering involving light and atoms, molecules, and nano-particles have been studied for decades using both classical and…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
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…
A many-body Green's function approach to the microscopic theory of plasmon-enhanced spectroscopy is presented within the context of localized surface-plasmon resonance spectroscopy and applied to investigate the coupling between…
Absorption imaging is a commonly adopted method to acquire, with high temporal resolution, spatial information on a partially transparent object. It relies on the interference between a probe beam and the coherent response of the object. In…
We suggest a new method for quantum optical control with nanoscale resolution. Our method allows for coherent far-field manipulation of individual quantum systems with spatial selectivity that is not limited by the wavelength of radiation…
We develop a nonlocal-response generalization to the Green-function surface-integral method (GSIM), also known as the boundary-element method (BEM). This numerically light method can accurately describe the linear hydrodynamic nonlocal…
The reported new type of all-solid-state, inorganic solar cell will be discussed by a semiclassical light-matter interaction method. The molecular compound will be treated by a three times two-level coupled quantum system. The equation of…
Column chromatography is an important process in downstream biopharmaceutical manufacturing that enables high-selectivity separation of proteins through various modalities, such as affinity, ion exchange, hydrophobic interactions, or a…