Related papers: Implementation of chemistry in the Athena++ code
We introduce a radiative transfer code module for the magnetohydrodynamical adaptive mesh refinement code FLASH 4. It is coupled to an efficient chemical network which explicitly tracks the three hydrogen species H, H_2, H+ as well as C+…
The properties (temperature, density, chemical composition, velocity) of hot astrophysical plasma and the physical processes affecting them (heating/cooling, turbulence, shocks, acceleration) can be probed by high resolution X-ray…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
We describe a major update to the public GIZMO code. GIZMO has been used in simulations of cosmology; galaxy and star formation and evolution; black hole accretion and feedback; proto-stellar disk dynamics and planet formation; fluid…
We present a new chemodynamical code - Ramses-CH - for use in simulating the self-consistent evolution of chemical and hydrodynamical properties of galaxies within a fully cosmological framework. We build upon the adaptive mesh refinement…
We adapt a modern scheme of smoothed particle hydrodynamics (SPH) to our tree N-body/SPH galactic chemodynamics code GCD+. The applied scheme includes imple- mentations of the artificial viscosity switch and artificial thermal conductivity…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
We describe implementation and tests of sink particle algorithms in the Eulerian grid-based code Athena. Introduction of sink particles enables long-term evolution of systems in which localized collapse occurs, and it is impractical (or…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Chemists now routinely use software as part of their work. For example, virtual chemistry allows chemical reactions to be simulated. In particular, a selection of software is available for the visualisation of complex 3-dimensional…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
We present a self-contained overview of GR-Athena++, a general-relativistic magnetohydrodynamics (GRMHD) code, that incorporates treatment of dynamical space-time, based on the recent work of (Daszuta+, 2021)[49] and (Cook+, 2023)[45].…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
Computational elements in thermodynamics have become increasingly important in contemporary chemical-engineering research and practice. However, traditional thermodynamics instruction provides little exposure to computational…
We present a new 1-D multi-physics simulation code with use cases intended for, but not limited to, hydrodynamic escapeproblems of planetary atmospheres and planetary accretion models. Our formulation treats an arbitrary number of species…
We develop a general method for the self consistent calculation of the hydrodynamics of an astrophysical object irradiated by a radiation field with an arbitrary strength and spectral energy distribution (SED). Using the XSTAR…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…