相关论文: Implementation of chemistry in the Athena++ code
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
Laboratory experiments play a key role in deciphering the chemistry of the interstellar medium (ISM) and the role that product complex organic molecules (COMs) may play in the origins of life. However, to date, most studies in experimental…
The advent of simulation engines has revolutionized learning and operational efficiency for robots, offering cost-effective and swift pipelines. However, the lack of a universal simulation platform tailored for chemical scenarios impedes…
(Abridged) We describe a new algorithm for solving the coupled frequency-integrated transfer equation and the equations of magnetohydrodynamics when the light-crossing time is only marginally shorter than dynamical timescales. The transfer…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Evolved cool stars of various masses are major cosmic engines, delivering substantial mechanical and radiative feedback to the interstellar medium through strong stellar winds and supernova ejecta. These stars play a pivotal role in…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
In astrochemistry, computational methods play a crucial role in addressing fundamental astronomical questions. Interstellar molecules profoundly influence the chemistry and physics of the interstellar medium (ISM), playing pivotal roles in…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
A common approach to model complex chemistry in numerical simulations is via post-processing of existing magneto-hydrodynamic simulations, relying on computing the evolution of chemistry over the dynamic history of a subset of particles…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
Astrochemistry is a well-established multidisciplinary field devoted to study molecules in space. While most astrochemists are oriented to observe molecules in the gas phase and reproduce their abundances by modeling the physical conditions…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Computational chemistry plays a relevant role in many astrochemical research fields, either by complementing experimental measurements or by deriving parameters difficult to be reproduced by laboratories. While the role of computational…
We develop a model to implement metal enrichment in a cosmological context based on the hydrodynamical AP3MSPH code described by Tissera, Lambas and Abadi (1997).The star formation model is based on the Schmidt law and has been modified in…