Related papers: Mixed Atomistic-Implicit Quantum/Classical Approac…
We develop a consistent quantum description of surface plasmons interacting with quantum emitters and external electromagnetic field. Within the framework of macroscopic electrodynamics in dispersive and absorptive medium, we derive, in the…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
The interpretation of nanoplasmonic effects on molecular properties, such as metal-enhanced absorption or fluorescence, typically assumes a fully coherent picture (in the quantum-mechanical sense) of the phenomena. Yet, there may be…
The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…
Continuous quantum measurement is the backbone of various methods in quantum control, quantum metrology, and quantum information. Here, we present a generalized formulation of dispersive measurement of a complex quantum systems. We describe…
When a quantum emitter (QE) is placed in close proximity to a plasmonic metal nanoparticle (MNP) within an external optical field, a dipole-dipole coupling arises, resulting in a highly tunable hybrid nanosystem that surpasses the optical…
Quantum optical input-output models are described for a class of optical switches based on cavity quantum electrodynamics (cavity QED) with a single multilevel atom (or comparable bound system of charges) coupled simultaneously to several…
A canonical quantization scheme for localized surface plasmons (LSPs) in a metal nanosphere is presented based on a microscopic model composed of electromagnetic fields, oscillators that describe plasmons, and a reservoir that describes…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
A multi-cavity quantization scheme is developed using quasinormal modes (QNMs) of optical cavities embedded in a homogeneous background medium for cases where retardation is significant in the inter-cavity coupling. Using quantities that…
The study explores machine learning methods for revealing chemical sensitivity in Helium spin-echo spectroscopy, in order to obtain ultra-sensitive surface analytic technique. We model bi-species co-adsorbed systems and demonstrate that by…
Preparing and observing quantum states of nanoscale particles is a challenging task with great relevance for quantum technologies and tests of fundamental physics. In contrast to atomic systems with discrete transitions, nanoparticles…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
Microscopically probing quantum many-body systems by resolving their constituent particles is essential for understanding quantum matter. In most physical systems, distinguishing individual particles, such as electrons in solids, or…
Bottom-up coarse-grained (CG) modeling expands the spatial and temporal scales of molecular simulation by seeking a reduced, thermodynamically consistent representation of an atomistic model. Developments in CG theory have largely focused…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
This work is devoted to the development of an efficient and robust technique for accurate capturing of the electric field in multi-material problems. The formulation is based on the finite element method enriched by the introduction of…