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In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
A purification algorithm for expanding the single-particle density matrix in terms of the Hamiltonian operator is proposed. The scheme works with a predefined occupation and requires less than half the number of matrix-matrix…
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able to treat ever larger molecules or…
The experiment of exo-ecosystem and the exploration of extraterrestrial habitability aims to explore the adaptation of terrestrial life in space conditions for the manned space program and the future interstellar migration, which shows…
This article describes a new, fully adaptive Particle-Multiple-Mesh numerical simulation code developed primarily for simulations of small regions (such as a group of galaxies) in a cosmological context. It integrates the equations of…
Context. Astrobiological evolution of the Milky Way (or the shape of its "astrobiological landscape") has emerged as one of the key research topics in recent years. In order to build precise, quantitative models of the Galactic…
Space-filling experimental design techniques are commonly used in many computer modeling and simulation studies to explore the effects of inputs on outputs. This research presents raxpy, a Python package that leverages expressive annotation…
We propose a method based on cluster expansion to study the low activity/high temperature phase of a continuous particle system confined in a finite volume, interacting through a stable and finite range pair potential with negative minimum…
We report simulations of the inspiral and merger of binary neutron stars performed with \texttt{WhiskyTHC}, the first of a new generation of numerical relativity codes employing higher than second-order methods for both the spacetime and…
Imaginary time evolution is a powerful tool applied in quantum physics, while existing classical algorithms for simulating imaginary time evolution suffer high computational complexity as the quantum systems become larger and more complex.…
Robustness to a wide variety of negative factors and the ability to self-repair is an inherent and natural characteristic of all life forms on earth. As opposed to nature, man-made systems are in most cases not inherently robust and a…
Approximate Bayes Computations (ABC) are used for parameter inference when the likelihood function of the model is expensive to evaluate but relatively cheap to sample from. In particle ABC, an ensemble of particles in the product space of…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
We advocate for a new paradigm of cosmological likelihood-based inference, leveraging recent developments in machine learning and its underlying technology, to accelerate Bayesian inference in high-dimensional settings. Specifically, we…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
Of all the issues discussed at {\em Alife VII: Looking Forward, Looking Backward}, the issue of whether it was possible to create an artificial life system that exhibits {\em open-ended evolution} of novelty is by far the biggest. Of the 14…
Random non-reciprocal interactions between a large number of conserved densities are shown to enhance the stability of the system towards pattern formation. The enhanced stability is an exact result when the number of species approaches…
Evolutionary processes proved very useful for solving optimization problems. In this work, we build a formalization of the notion of cooperation and competition of multiple systems working toward a common optimization goal of the population…
Chemical abundances provide important clues to the evolution of galaxies. Ionized nebulae are one of the main sources of chemical abundance measurements, especially in external galaxies. Studies of H II regions have shown that the overall…
Chemical modeling and synthetic observations are powerful methods to interpret observations, both requiring a knowledge of the physical conditions. In this paper, we present the Analytical Protostellar Environment (APE) code, which aims at…