Related papers: Guidelines for the Calculation of Bound Molecular …
Spatial stochastic molecular simulations in biology are limited by the intense computation required to track molecules in space either in a discrete time or discrete space framework, meaning that the serial limit has already been reached in…
In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.
The ability to coherently spectrally manipulate quantum information has the potential to improve qubit rates across quantum channels and find applications in optical quantum computing. In this paper we present experiments that use a…
Speckle patterns are used in a broad range of applications including microscopy, imaging, and light-matter interactions. Tailoring speckles' statistics can dramatically enhance their performance in applications. We present an experimental…
This paper describes various approaches to modeling a random process with a given rational power spectral density. The main attention is paid to the spectral form of mathematical description, which allows one to obtain a relation for the…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
In this paper, we study the accuracy of Irving-Kirkwood type of formulas for the approximation of continuum quantities from atomistic simulations. Such formulas are derived by expressing the displacement, deformation gradient and stress in…
In many applications it is important to understand the sensitivity of eigenvalues of a matrix polynomial to perturbations of the polynomial. The sensitivity commonly is described by condition numbers or pseudospectra. However, the…
The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…
Spectral methods have emerged as a simple yet surprisingly effective approach for extracting information from massive, noisy and incomplete data. In a nutshell, spectral methods refer to a collection of algorithms built upon the eigenvalues…
The design of provably correct controllers for continuous-state stochastic systems crucially depends on approximate finite-state abstractions and their accuracy quantification. For this quantification, one generally uses approximate…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Eclipsing binaries provide one of the most direct mechanisms for measuring stellar properties such as mass and radius, but historically, determining these properties has been non-trivial and computationally prohibitive. As such, only a…
Simulations of molecular clouds often begin from highly idealised initial conditions, such as a uniform-density sphere with an artificially imposed turbulent velocity field. While the resulting structures may appear qualitatively similar to…
These notes offer a unified introduction to spectral methods for the study of complex systems. They are intended as an operative manual rather than a theorem-proof textbook: the emphasis is on tools, identities, and perspectives that can be…
This paper discusses some features of the spectral line profile theory used in the treatment of measured atomic transitions. It is shown that going beyond the established linear approximation for the spectral line contour in the case of its…
This paper investigates the problem of estimating the spectral power parameters of random analog sources using numerical measurements acquired with minimum digitization complexity. Therefore, spectral analysis has to be performed with…
The fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
As the particle count escalates, the computational demands of diverse simulation algorithms surge, paralleled by a marked enhancement in accuracy. The question arises whether this heightened precision asymptotically dwindles towards zero or…