相关论文: Implementation of chemistry in the Athena++ code
Astrophysical plasmas are subject to a tight connection between magnetic fields and the diffusion of particles, which leads to an anisotropic transport of energy. Under the fluid assumption, this effect can be reduced to an…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
The development of radiation hydrodynamical methods that are able to follow gas dynamics and radiative transfer self-consistently is key to the solution of many problems in numerical astrophysics. Such fluid flows are highly complex, rarely…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
We use the spectral synthesis code Cloudy to tabulate the properties of gas for an extensive range in redshift (z=0 to 9), temperature (log T [K] = 1 to 9.5), metallicity (log Z/$\mathrm{Z}_{\odot}$ = -4 to +0.5, Z=0), and density (log…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
We present chemlambda (or the chemical concrete machine), an artificial chemistry with the following properties: (a) is Turing complete, (b) has a model of decentralized, distributed computing associated to it, (c) works at the level of…
Implementation details and test cases of a newly developed hydrodynamic code, AMRA, are presented. The numerical scheme exploits the adaptive mesh refinement technique coupled to modern high-resolution schemes which are suitable for…
The distribution of chemical elements in the hot intracluster medium (ICM) retains valuable information about the enrichment and star formation histories of galaxy clusters, and on the feedback and dynamical processes driving the evolution…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Feedback from supernovae (SNe) is an essential mechanism that self-regulates the growth of galaxies, and a better model of SN feedback is still needed in galaxy formation simulations. In the first part of this paper, using an Eulerian…
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches…
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
We present simulations of star forming filaments incorporating on of the largest chemical network used to date on-the-fly in a 3D-MHD simulation. The network contains 37 chemical species and about 300 selected reaction rates. For this we…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
We present a code for modelling the ionization conditions of optically thin astrophysical gas structures. Given the gas hydrogen density, equilibrium temperature, elemental abundances, and the ionizing spectrum, the code solves the…
The new code for numerical simulation of magnetic hydrodynamical astrophysical flows with consideration of chemical reactions is given in the paper. At the heart of the code - the new original low-dissipation numerical method based on a…
The study of the metal enrichment of the intra-cluster and inter-galactic media (ICM and IGM) represents a direct means to reconstruct the past history of star formation, the role of feedback processes and the gas-dynamical processes which…
By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary…