Related papers: atoMEC: An open-source average-atom Python code
One of the current opportunities for stellar atmospheric modeling is the interpretation of optical interferometric data of stars. Starting from the robust, open source ATLAS atmospheric code (Kurucz, 1979), we have developed a spherically…
Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…
The central challenge for describing the dynamics in open quantum systems is that the Hilbert space of typical environments is too large to be treated exactly. In some cases, such as when the environment has a short memory time or only…
Quantum computers are highly susceptible to errors due to unintended interactions with their environment. It is crucial to correct these errors without gaining information about the quantum state, which would result in its destruction…
The usage of the high-level scripting language Python has enabled new mechanisms for data interrogation, discovery and visualization of scientific data. We present yt, an open source, community-developed astrophysical analysis and…
emcee is a Python library implementing a class of affine-invariant ensemble samplers for Markov chain Monte Carlo (MCMC). This package has been widely applied to probabilistic modeling problems in astrophysics where it was originally…
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often challenging to determine experimentally,…
ARC 3.0 is a modular, object-oriented Python library combining data and algorithms to enable the calculation of a range of properties of alkali and divalent atoms. Building on the initial version of the ARC library [N. \v{S}ibali\'c et al,…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
We present Artificial Stellar Populations (ArtPop), an open-source Python package for synthesizing stellar populations and generating artificial images of fully populated stellar systems. The code is designed to be intuitive to use and as…
pocoMC is a Python package for accelerated Bayesian inference in astronomy and cosmology. The code is designed to sample efficiently from posterior distributions with non-trivial geometry, including strong multimodality and non-linearity.…
Scientific foundation models hold great promise for advancing nuclear and particle physics by improving analysis precision and accelerating discovery. Yet, progress in this field is often limited by the lack of openly available large scale…
Axiomatic approach has demonstrated its power in mathematics. The main goal of this preprint is to show that axiomatic methods are also very efficient for computer science. It is possible to apply these methods to many problems in computer…
Analysis of emission lines in gaseous nebulae yields direct measures of physical conditions and chemical abundances and is the cornerstone of nebular astrophysics. Although the physical problem is conceptually simple, its practical…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
The number of available constraints on the Universe during and before cosmic reionization is rapidly growing. These are often scattered across inhomogeneous formats, unit systems and sampling strategies. In this paper, I introduce CoReCon,…
Kernel matching is a widely used technique for estimating treatment effects, particularly valuable in observational studies where randomized controlled trials are not feasible. While kernel-matching approaches have demonstrated practical…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
In this work, we study the generalization of decohered average symmetry-protected topological phases to open quantum systems with a combination of subsystem symmetries and global symmetries. In particular, we provide examples of two types…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…