Related papers: Polarizable Embedding QM/MM for Periodic Systems
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
We propose a generalized multiscale finite element method (GMsFEM) based on clustering algorithm to study the elliptic PDEs with random coefficients in the multi-query setting. Our method consists of offline and online stages. In the…
Plasmonic chirality exhibits great potential for novel nanooptical devices due to the generation of a strong chiroptical response. Previous reports on plasmonic chirality explanations are mainly based on phase retardation and coupling. We…
Electromagnetic (EM) scattering systems widely exist in EM engineering domain. For a certain objective scattering system, all of its working modes constitute a linear space, i.e. modal space. Characteristic mode theory (CMT) can effectively…
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…
We present a quantum model to calculate the dipole-dipole coupling between electronic excitations in the conduction band of semiconductor quantum wells. We demonstrate that the coupling depends on a characteristic length, related to the…
The technique of density matrix equation (DME) for a small system interacting with a bath is explained in detail. Special attention is given to the nonsecular DME that is needed in the vicinity of overdamped tunnelling resonances in…
We present a theoretical study of multi-mode scattering of light by optically random media, using the Mueller-Stokes formalism which permits to encode all the polarization properties of the scattering medium in a real $4 \times 4$ matrix.…
Recent experiment on MoTe$_2$-WTe$_2$ twisted bi-layer demonstrated physics of Kane-Mele (KM) as well as Haldane models. Although topological properties of KM model has been studied extensively, effects of interaction are still less…
An implementation of the fast multiple method (FMM) is performed for magnetic systems with long-ranged dipolar interactions. Expansion in spherical harmonics of the original FMM is replaced by expansion of polynomials in Cartesian…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
Fluctuation induced forces are a hallmark of the interplay of fluctuations and geometry. We recently proved the existence of a multi-parametric family of exact representations of Casimir and Casimir-Polder interactions between bodies of…
We model a system of ultracold fermionic dipolar molecules on a two-dimensional square lattice. Assuming that the molecules are in their nondegenerate hyperfine ground state, and that the dipole moment is polarized perpendicular to the…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
This paper is a computational bifurcation analysis of a non-linear partial differential equation (PDE) characterizing equilibrium configurations in Micro electromechanical Systems (MEMS). MEMS are engineering systems that utilize…