相关论文: Implementation of chemistry in the Athena++ code
The chemistry of an astrophysical environment is closely coupled to its dynamics, the latter often found to be complex. Hence, to properly model these environments a 3D context is necessary. However, solving chemical kinetics within a 3D…
We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform is equipped with chatbots and AI agents to help experts and…
We describe a module for the Athena code that solves the gray equations of radiation hydrodynamics (RHD), based on the first two moments of the radiative transfer equation. We use a combination of explicit Godunov methods to advance the gas…
The Athena MHD code has been extended to integrates the motion of particles coupled with the gas via aerodynamic drag, in order to study the dynamics of gas and solids in protoplanetary disks and the formation of planetesimals. Our…
Chemistry experiments can be resource- and labor-intensive, often requiring manual tasks like polishing electrodes in electrochemistry. Traditional lab automation infrastructure faces challenges adapting to new experiments. To address this,…
The detection of various molecular species, including complex organic molecules relevant to biochemical and geochemical processes, in astronomical settings such as the interstellar medium or the outer Solar System has led to the increased…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
We have developed a new massively-parallel radiation-hydrodynamics code (Cosmos) for Newtonian and relativistic astrophysical problems that also includes radiative cooling, self-gravity, and non-equilibrium, multi-species chemistry. Several…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
A new code for astrophysical magnetohydrodynamics (MHD) is described. The code has been designed to be easily extensible for use with static and adaptive mesh refinement. It combines higher-order Godunov methods with the constrained…
Forward modeling is often used to interpret substructures observed in protoplanetary disks. To ensure the robustness and consistency of the current forward modeling approach from the community, we conducted a systematic comparison of…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
A two dimensional hydrochemical hybrid code, KM2, is constructed to deal with astrophysical problems that would require coupled hydrodynamical and chemical evolution. The code assumes axisymmetry in cylindrical coordinate system, and…
We describe AthenaK: a new implementation of the Athena++ block-based adaptive mesh refinement (AMR) framework using the Kokkos programming model. Finite volume methods for Newtonian, special relativistic (SR), and general relativistic (GR)…
Radiative processes play a pivotal role in shaping the thermal and chemical states of gas across diverse astrophysical environments, from the interstellar medium (ISM) to the intergalactic medium. We present a hybrid cooling model for…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
We present a method for simulating the evolution of HII regions driven by point sources of ionizing radiation in magnetohydrodynamic media, implemented in the three-dimensional Athena MHD code. We compare simulations using our algorithm to…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…