Related papers: Combustion Toolbox: An open-source thermochemical …
We introduce a new tool - AESOPUS: Accurate Equation of State and OPacity Utility Software - for computing the equation of state and the Rosseland mean (RM) opacities of matter in the ideal gas phase. Results are given as a function of one…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…
High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their…
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the "HEAT" benchmark set…
Control co-design (CCD) is a technique for improving the closed-loop performance of systems through the coordinated design of both plant parameters and an optimal control policy. While model predictive control (MPC) is an attractive control…
THERMUS is a package of C++ classes and functions allowing statistical-thermal model analyses of particle production in relativistic heavy-ion collisions to be performed within the ROOT framework of analysis. Calculations are possible…
Black-box machine learning models are now routinely used in high-risk settings, like medical diagnostics, which demand uncertainty quantification to avoid consequential model failures. Conformal prediction is a user-friendly paradigm for…
The accelerating adoption of Large Language Models (LLMs) in software engineering (SE) has brought with it a silent crisis: unsustainable computational cost. While these models demonstrate remarkable capabilities in different SE tasks, they…
In this work, we design and analyze a novel, provably conditionally stable, weakly coupled partitioned scheme to solve the conjugate heat transfer (CHT) problem. We consider a model CHT problem consisting of linear advection-diffusion and…
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…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
Compression of greenhouse gases still dominates the market of refrigeration devices. Although well stablished and efficient, this technology is neither safe for the environment nor able to be scaled down to nanoscale. Solid-state cooling…
This is a comprehensive review on fault-tolerant topological quantum computation with the surface codes. The basic concepts and useful tools underlying fault-tolerant quantum computation, such as universal quantum computation, stabilizer…
The exponential growth in parameter size and computational complexity of deep models poses significant challenges for efficient deployment. The core problem of existing compression methods is that different layers of the model have…
The paper presents new thermodynamic paradigm of chemical equilibrium, setting forth comprehensive basics of Discrete Thermodynamics of Chemical Equilibria (DTd). Along with previous results by the author during the last decade, this work…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Control of non-condensing non-ideal-gas power cycles is challenging because their output power dynamics depend on complex system interactions, non-ideal-gas effects complicate turbomachinery behavior, and state constraints must be…
A determination of the jet energy scale is presented using proton$-$proton collision data with a centre-of-mass energy of $\sqrt{s}=13$ TeV, corresponding to an integrated luminosity of 140 $\mbox{fb\(^{-1}\)}$ collected using the ATLAS…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…