Related papers: Ab initio Calculations for Astrochemistry
The behaviour of molecules in space is to a large extent governed by where they freeze out or sublimate. The molecular binding energy is thus an important parameter for many astrochemical studies. This parameter is usually determined with…
Energy transfer through quantum coherences plays an essential role in diverse natural phenomena and technological applications, such as human vision, light-harvesting complexes, quantum heat engines, and quantum information and computing.…
We present examples of validating components of an astrophysical simulation code. Problems of stellar astrophysics are multi-dimensional and involve physics acting on large ranges of length and time scales that are impossible to include in…
Characterizing exoplanetary atmospheres via Bayesian retrievals requires assuming some chemistry model, such as thermochemical equilibrium or parameterized abundances. The higher-resolution data offered by upcoming telescopes enables more…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
Molecular line data for the rotational transitions of a number of astrophysically interesting species have been collected and are made publically available through the www. These data, including energy levels, statistical weights, Einstein…
We use thermodynamic calculations to model atmospheric chemistry on terrestrial exoplanets that are hot enough for chemical equilibira between the atmosphere and lithosphere, as on Venus. The results of our calculations place constraints on…
Computation, if treated as a set of physical processes that act on information represented by states of matter, encompasses biological systems, digital systems, and other constructs, and may be a fundamental measure of living systems. The…
Understanding and simulating how a quantum system interacts and exchanges information or energy with its surroundings is a ubiquitous problem, one which must be carefully addressed in order to establish a coherent framework to describe the…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
The nuclear astrophysics setup at the Institute for Nuclear Physics, University of Cologne, Germany is dedicated to measurements of total and partial cross sections of charged-particle induced reactions at astrophysically relevant energies.…
Molecular hydrogen has an important role in the early stages of star formation as well as in the production of many other molecules that have been detected in the interstellar medium. In this review we show that it is now possible to study…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…
Experience with experimental and computational work are important components of students' understanding of the practice of physics. Physics departments typically use specific experimental lab courses and computational lab courses to develop…
In order to obtain a good understanding of astrochemistry, it is crucial to better understand the key parameters that govern grain-surface chemistry. For many chemical networks, these crucial parameters are the binding energies of the…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
As a complement to experimental and theoretical approaches, numerical modeling has become an important component to study asteroid collisions and impact processes. In the last decade, there have been significant advances in both…
Radiative processes, where a photon/neutrino is emitted as a result of a collision or decay of a particle, play a central role in atomic, nuclear and particle physics. Their rate is determined by certain off-diagonal matrix elements with…
We present a numerical method and computer code to calculate the radiative transfer and excitation of molecular lines. Formulating the Monte Carlo method from the viewpoint of cells rather than photons allows us to separate local and…
Different approaches to the calculation of neutrino-nucleus cross sections are summarized. Potential impact of improving the nuclear physics input into neutrino interactions and cross section calculations on uncovering new physics is…