Related papers: Mixed Atomistic-Implicit Quantum/Classical Approac…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…
A novel multi-scale finite element formulation for contact mechanics between nominally smooth but microscopically rough surfaces is herein proposed. The approach integrates the interface finite element method (FEM) for modelling interface…
Modelling of photonic devices traditionally involves solving the equations of light-matter interaction and light propagation, and it is restrained by their applicability. Here we demonstrate an alternative modelling methodology by creating…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
The successful development of future photonic quantum technologies heavily depends on the possibility of realizing robust, reliable and, crucially, scalable nanophotonic devices. In integrated networks, quantum emitters can be deployed as…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
Multiscale Finite Element Methods (MsFEM) are finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-dependent basis functions which generate a specific discretization space, and next…
Quantum plasmonics explores how light interacts with collective charge oscillations at metal-dielectric interfaces, enabling strong confinement and enhanced quantum effects at the nanoscale. While traditional quantum optics focuses on…
Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation has a size that is out of reach for present QM models.…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
In Yang et al. [Nature 576, 248 (2019)], the authors introduced a general theoretical framework for nanoscale electromagnetism based on Feibelman parameters. Here quantum effects of the optically excited electrons at the interface between…
We describe two different modes for electronically detecting an adsorbed molecule using a nanoscale transistor. The attachment of an ionic molecular target shifts the threshold voltage through modulation of the depletion layer…
The development of high-quality solid-state photon sources is essential to nano optics, quantum photonics, and related fields. A key objective of this research area is to develop tunable photon sources that not only enhance the performance…
We present a quantum theoretical treatment of light-matter coupling in the system consisting of a quantum dot and a spherical core-shell metal-dielectric multilayer nanoparticle. It is shown that both weak and strong coupling regimes can be…
We present the first public release of plasmonX, a novel open-source code for simulating the plasmonic response of complex nanostructures. The code supports both fully atomistic and implicit descriptions of nanomaterials. In particular, it…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…