Related papers: Mixed Atomistic-Implicit Quantum/Classical Approac…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
In this paper, we propose an efficient parallelization strategy for boundary element method (BEM) solvers that perform the electromagnetic analysis of structures with lossy conductors. The proposed solver is accelerated with the adaptive…
By means of quantum stochastic calculus we construct a model for an atom with two degenerate levels and stimulated by a laser and we compute its fluorescence spectrum; let us stress that, once the model for the unitary atom-field dynamics…
Nanoscale infrared (IR) resonators with sub-diffraction limited mode volumes and open geometries have emerged as new platforms for implementing cavity quantum electrodynamics (QED) at room temperature. The use of infrared (IR) nano-antennas…
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
Variational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving excited states remains challenging. In this work, we present…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
The optical nondestructive method for in situ detection of the bound states of ultracold polar molecules is developed. It promises a minimally destructive measurement scheme up to a physically exciting quantum non-demolition (QND) level.…
This paper introduces BFEMP, a new approach for monolithically coupling the Material Point Method (MPM) with the Finite Element Method (FEM) through barrier energy-based particle-mesh frictional contact using a variational time-stepping…
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…
The aim of this paper is to provide a survey of the state of the art in the finite element approach to the Immersed Boundary Method (FE-IBM) which has been investigated by the authors during the last decade. In a unified setting, we present…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
We present a theoretical study of the resonance fluorescence spectra of an optically driven quantum dot placed near a single metal nanoparticle. The metallic reservoir coupling is calculated for an 8-nm metal nanoparticle using a…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
The development of emerging technologies in quantum optics demands accurate models that faithfully capture genuine quantum effects. Mature semiclassical approaches reach their limits when confronted with quantized electromagnetic fields,…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
Acoustic scattering of waves by bounded inhomogeneities in an unbounded homogeneous domain is considered. A symmetric coupled system of time-domain boundary integral equations and the second order formulation of the wave equation is…