相关论文: Implementing the Independent Reaction Time method …
Generalized-ensemble Monte Carlo simulations such as the multicanonical method and similar techniques are among the most efficient approaches for simulations of systems undergoing discontinuous phase transitions or with rugged free- energy…
We simulate reaction-diffusion processes with discrete fields. We use a novel algorithm to simulate different autocatalytic processes with trace densities. Anderson localization with a diffusive potential is studied. A reaction-diffusion…
Many important ultrafast phenomena take place in the liquid phase. However, there is no practical theory to predict how liquids respond to intense light. Here, we propose an $ab~initio$ accurate method to study the non-perturbative…
A Monte Carlo framework, MaGe, has been developed based on the Geant4 simulation toolkit. Its purpose is to simulate physics processes in low-energy and low-background radiation detectors, specifically for the Majorana and Gerda $^{76}$Ge…
Combustion stabilization and enhancement of the flammability limits are mandatory objectives to improve nowadays combustion chambers. At this purpose, the use of an electric field in the flame region provides a solution which is, at the…
We calculate the efficiency of a rejection-free dynamic Monte Carlo method for $d$-dimensional off-lattice homogeneous particles interacting through a repulsive power-law potential $r^{-p}$. Theoretically we find the algorithmic efficiency…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
Chemical reactions often proceed through the formation and the consumption of intermediate species. An example is the creation and subsequent degradation of the substrate-enzyme complexes in an enzymatic reaction. In this paper we provide a…
We present ImpCresst, a Geant4-based Monte Carlo tool to simulate backgrounds from natural and cosmogenic radionuclides, and calibration signals in solid-state detectors and their response to it. It is tuned for a fast-evolving and…
In carbon-therapy, the interaction of the incoming beam with human tissues may lead to the production of a large amount of nuclear fragments and secondary light particles. An accurate estimation of the biological dose deposited into the…
We investigate the relationship between system identification and intervention design in dynamical systems. While previous research demonstrated how identifiable representation learning methods, such as Independent Component Analysis (ICA),…
Diffusion Policies have demonstrated impressive performance in robotic manipulation tasks. However, their long inference time, resulting from an extensive iterative denoising process, and the need to execute an action chunk before the next…
In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical…
We present an efficient heating/cooling method coupled with chemistry and ultraviolet (UV) radiative transfer, which can be applied to numerical simulations of the interstellar medium (ISM). We follow the time-dependent evolution of…
We present a method for the evaluation of time-dependent linear response functions for systems of active Ornstein-Uhlenbeck particles from unperturbed simulations. The method is inspired by the Malliavin weights sampling method proposed by…
Probing the real time dynamics of a reacting molecule remains one of the central challenges in chemistry. In this letter we show how the time-dependent wavefunction of an excited-state reacting molecule can be completely reconstructed from…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
While new light sources allow for unprecedented resolution in experiments with X-rays, a theoretical understanding of the scattering cross-section is lacking. In the particular case of strongly correlated electron systems, numerical…
We present an integral-based technique (IBT) algorithm to accelerate supernova (SN) radiative transfer calculations. The algorithm utilizes ``integral packets'', which are calculated by the path integral of the Monte-Carlo energy packets,…
Galvanostatic Intermittent Titration Technique (GITT) is widely used to evaluate solid-state diffusion coefficients in electrochemical systems. However, the existing analysis methods for GITT data require numerous assumptions, and the…