Related papers: MQED-QD: An Open-Source Package for Quantum Dynami…
We present an extension of the well-known micromagnetic package Mumax3 to simulate magnon-polaritons in realistic magnetic materials and nanostructures. Mumax3-cQED leverages the full GPU-accelerated capabilities of Mumax3 to model standard…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
C++QED is a framework for simulating open quantum dynamics in general. Historically, it has in the first place been developed for problems in moving-particle cavity QED, but since then has been applied in other fields as well. It is known…
Markov Chain Monte Carlo simulations of lattice Quantum Chromodynamics (QCD) are the only known tool to investigate non-perturbatively the theory of the strong interaction and are required to perform precision tests of the Standard Model of…
Excitons -- quasiparticles formed by the binding of an electron and a hole through electrostatic attraction -- hold promise in the fields of quantum light confinement and optoelectronic sensing. Atomically thin transition metal…
Machine learning potential-driven molecular dynamics (MD) simulations have significantly enhanced the predictive accuracy of thermal transport properties across diverse materials. However, extracting phonon-mode-resolved insights from these…
A challenge for molecular quantum dynamics (QD) calculations is the curse of dimensionality with respect to the nuclear degrees of freedom. A common approach that works especially well for fast reactive processes is to reduce the…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…
Simulating chemical dynamics is computationally challenging, especially for nonadiabatic dynamics, where numerically exact classical simulations scale exponentially with system size, becoming intractable for even small molecules. On quantum…
An open quantum system with multiple levels coupled to a bosonic environment at zero temperature is investigated systematically using the non-Markovian quantum-state-diffusion (QSD) method [W. T. Strunz, L. Di\'osi, and N. Gisin, Phys. Rev.…
Quantum simulation of many-body systems in materials science and chemistry are promising application areas for quantum computers. However, the limited scale and coherence of near-term quantum processors pose a significant obstacle to…
When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) emerge as the fundamental excitations…
Semiconductor quantum dots (QDs) provide an essential link between light and matter in emerging fields such as light-harvesting, all-solid-state quantum communication, and quantum computing. QDs are excellent single-photon sources and can…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
Plasmonic resonance of a metallic nanostructure results from coherent motion of its conduction electrons driven by incident light. At the resonance, the induced dipole in the nanostructure is proportional to the number of the conduction…
We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling multi-dimensional quantum devices, particularly silicon multi-quantum dots (QDs) developed for quantum bits (qubits). This finite-element simulator has…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…