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Modeling time-harmonic Maxwell problems in heterogeneous media presents significant mathematical and computational challenges. Due to the inherent non-elliptic structure and non-coercive nature of Maxwell equations, conventional methods…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
In this paper we consider systems of weakly interacting particles driven by colored noise in a bistable potential, and we study the effect of the correlation time of the noise on the bifurcation diagram for the equilibrium states. We…
This paper introduces a generalised 3rd-order Spectral Representation Method for the simulation of multi-dimensional stochastic fields with asymmetric non-linearities. The simulated random fields satisfy a prescribed Power Spectrum and…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
Characteristic modes of arbitrary two-dimensional periodic systems are analyzed using scattering parameter data. This approach bypasses the need for periodic integral equations and allows for characteristic modes to be computed from generic…
Inverse problems arise in situations where data is available, but the underlying model is not. It can therefore be necessary to infer the parameters of the latter starting from the former. Statistical mechanics offers a toolbox of…
Coupled nonlinear Schr\"odinger equations model various physical phenomena, such as wave propagation in nonlinear optics, multi-component Bose-Einstein condensates, and shallow water waves. Despite their extensive applications, analytical…
We present an innovative, platform-independent concept for multiparameter sensing where the measurable parameters are in series, or cascaded, enabling measurements as a function of position. With temporally resolved detection, we show that…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
We consider the numerical solution of high-frequency scattering problems modeled by the Helmholtz equation with a bounded obstacle. Although the analysis of this problem dates back at least 50 years, over the past decade or so, tools and…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We apply the Average Spectrum Method to the problem of getting the excitation spectrum from imaginary-time quantum Monte Carlo simulations. We show that with high quality QMC data this method reproduces the dominant spectral features very…
A time dependent variational principle is used to dequantize a second order quadrupole boson Hamiltonian. The classical equations for the generalized coordinate and the constraint for angular momentum are quantized and then analytically…
In this article we develop a new sequential Monte Carlo (SMC) method for multilevel (ML) Monte Carlo estimation. In particular, the method can be used to estimate expectations with respect to a target probability distribution over an…
A new method for calculating the symmetry-projected energy of coupled-cluster singles and doubles (CCSD) wave function through the Monte Carlo method is proposed. We present benchmark calculations in considering the three-level Lipkin model…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
In this paper, we present a frequency-domain volume integral method to model the microseismic wavefield in heterogeneous anisotropic-elastic media. The elastic wave equation is written as an integral equation of the Lippmann-Schwinger type,…
The supersymmetric method is a powerful method for the evaluation of quenched averages in disordered systems. Among others, this method has been applied to the theory of S-matrix fluctuations, the theory of universal conductance…