Related papers: Mixed Atomistic-Implicit Quantum/Classical Approac…
Exciting optical effects such as polarization control, imaging, and holography were demonstrated at the nanoscale using the complex and irregular structures of nanoparticles with the multipole Mie-resonances in the optical range. The…
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…
We present an overview of the framework of macroscopic quantum electrodynamics from a quantum nanophotonics perspective. Particularly, we focus our attention on three aspects of the theory which are crucial for the description of quantum…
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
Multiscale Finite Element Methods (MsFEMs) are now well-established finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-dependent basis functions that generate a suitable…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
Within the MNPBEM toolbox, developed for the simulation of plasmonic nanoparticles using a boundary element method approach, we show how to include substrate and layer structure effects. We develop the methodology for solving Maxwell's…
Quantum control of atoms at ultrashort distances from surfaces would open a new paradigm in quantum optics and offer a novel tool for the investigation of near-surface physics. Here, we investigate the motional states of atoms that are…
Molecular optomechanics stems from the description of Raman scattering in the presence of an optical resonator using a cavity optomechanics formalism. We extend the molecular optomechanics formalism to the case of hybrid…
The aim of this paper is to introduce a quantum fusion mechanism for multimodal learning and to establish its theoretical and empirical potential. The proposed method, called the Quantum Fusion Layer (QFL), replaces classical fusion schemes…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We present an extension of the standard polarizable quantum mechanic/molecular mechanics (QM/MM) approach for treating environmental effects on excited state properties of embedded systems. A quantum polarizable atom model is derived from a…
Localized surface plasmons (LSPs) are collective oscillations of free electrons in metal nanoparticles that confine electromagnetic waves into subwavelength regions, making them an ideal platform for light-matter coupling. To design and…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
A computational method for the scattering of light by multiple nonclassical plasmonic nanospheres, each of which has multiple (non-)concentric dielectric or metallic layers, is presented. The electromagnetic (EM) response of the free…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)]. This approach is particularly appropriate…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…