Related papers: Ab initio Calculations for Astrochemistry
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…
The chemical composition of a protoplanetary disk is determined not only by in situ chemical processes during the disk phase, but also by the history of the gas and dust before it accreted from the natal envelope. In order to understand the…
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…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
Atomic and molecular data for the transitions of a number of astrophysically interesting species are summarized, including energy levels, statistical weights, Einstein A-coefficients and collisional rate coefficients. Available collisional…
Using forward models for representative exoplanet atmospheres and a radiometric instrument model, we have generated synthetic observational data to explore how well the major C- and O-bearing chemical species (CO, CO2, CH4, and H2O),…
This review focuses on nuclear reactions in astrophysics and, more specifically, on reactions with light ions (nucleons and alpha particles) proceeding via the strong interaction. It is intended to present the basic definitions essential…
Simulations inform all aspects of modern astrophysical research, ranging in scale from 1D and 2D test problems that can run in seconds on an astronomer's laptop all the way to large-scale 3D calculations that run on the largest…
This review article is devoted to application of precision molecular spectroscopy to studies of the possible spatial and temporal variations of the fundamental constants. Both astrophysical observations and laboratory experiments are…
Since the first observations of interstellar molecules, astrochemical simulations have been employed to model and understand its formation and destruction path- ways. With the advent of high-resolution telescopes such as JWST and ALMA, the…
A brief survey of nuclide abundances in the solar-system and in cosmic rays and of the believed mechanisms of their synthesis is given. The role of spallation processes in nucleosynthesis is discussed. A short review of recent measurements,…
In this contribution, I review some of the latest advances in calculational techniques in theoretical particle physics. I focus, in particular, on their application to the calculation of highly non-trivial scattering processes, which are…
In this paper, we examine the state art of quantum computing and analyze its potential effects in scientific computing and cybersecurity. Additionally, a non-technical description of the mechanics of the listed form of computing is provided…
Chemistry plays a key role in many astrophysical situations regulating the cooling and the thermal properties of the gas, which are relevant during gravitational collapse, the evolution of disks and the fragmentation process. In order to…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…
In order to analyze spectrum from the interstellar medium (ISM), spectrum of the molecule of interest is recorded in a laboratory, and accurate rotational and centrifugal distortion constants are derived. By using these constants, one can…
There is a growing consensus that physics majors need to learn computational skills, but many departments are still devoid of computation in their physics curriculum. Some departments may lack the resources or commitment to create a…
Cool a piece of the Sun to 1000 K at one millibar pressure to yield a mineral assemblage consistent with those found in the most primitive meteorites. This is an equilibrium or fractional condensation experiment simulated by calculations…