Related papers: Application of the Mixed Time-averaging Semiclassi…
We present a new molecular-dynamics algorithm for integrating the equations of motion for a system of particles interacting with mixed continuous/impulsive forces. This method, which we call Impulsive Verlet, is constructed using operator…
This paper deals with the treatment of quantum interferences in the semiclassical initial value theory of rotationally inelastic scattering in the interaction picture [C. W. McCurdy and W. H. Miller, J. Chem. Phys. 67, 463 (1977)]. It is…
Semiclassical spectra weighted with products of diagonal matrix elements of operators A_{alpha}, i.e., g_{alpha alpha'}(E) = sum_n <n|A_{alpha}|n><n|A_{alpha'}|n>/(E-E_n) are obtained by harmonic inversion of a cross-correlation signal…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
We consider damped driven Maxwell-Bloch equations which are finite-dimensional approximation of the damped driven Maxwell-Schr\"odinger equations. The equations describe a single-mode Maxwell field coupled to a two-level molecule. Our main…
Using the variational principle, we systematically investigate the mass spectra and wave functions of both $1S$ and $2S$ state heavy pseudoscalar $(P)$ and vector $(V)$ mesons within the light-front quark model. This approach incorporates a…
We consider the stochastic nonlinear Schroedinger equation driven by a multiplicative noise in a semiclassical regime, where the Plank constant is small. In this regime, the solution of the equation exhibits high-frequency oscillations. We…
We introduce a new class of Sequential Monte Carlo (SMC) methods, which we call free energy SMC. This class is inspired by free energy methods, which originate from Physics, and where one samples from a biased distribution such that a given…
Benchmarks of molecular machine learning models often treat the molecular representation as a neutral input format, yet the representation defines the syntax of validity, edit operations, and invariances that models implicitly learn. We…
We present a novel multilevel Monte Carlo approach for estimating quantities of interest for stochastic partial differential equations (SPDEs). Drawing inspiration from [Giles and Szpruch: Antithetic multilevel Monte Carlo estimation for…
The generalized pseudospectral method is employed for the accurate calculation of eigenvalues, densities and expectation values for the spiked harmonic oscillators. This allows \emph{nonuniform} and \emph{optimal} spatial discretization of…
We introduce multiscale invariant dictionaries to estimate quantum chemical energies of organic molecules, from training databases. Molecular energies are invariant to isometric atomic displacements, and are Lipschitz continuous to…
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in…
Metasurfaces, consisting of large arrays of interacting subwavelength scatterers, pose significant challenges for general-purpose computational methods due to their large electric dimensions and multiscale nature. This paper introduces an…
Various phase transitions in models for coupled charge-density waves are investigated by means of the $\epsilon$-expansion, mean-field theory, and Monte Carlo simulations. At zero temperature the effective action for the system with…
Mixed outcome endpoints that combine multiple continuous and discrete components to form co-primary, multiple primary or composite endpoints are often employed as primary outcome measures in clinical trials. There are many advantages to…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
Here, we present a new method to evaluate the expectation value of the power spectrum of a time series. A statistical approach is adopted to define the method. After its demonstration, it is validated showing that it leads to the known…
Complex-valued sparse coding is a data representation which employs a dictionary of two-dimensional subspaces, while imposing a sparse, factorial prior on complex amplitudes. When trained on a dataset of natural image patches, it learns…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…