Related papers: Thermodynamic modeling with uncertainty quantifica…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and…
Beginning from the semiclassical Hamiltonian, the Fermi pressure and Bohm potential for the quantum hydrodynamics application (QHD) at finite temperature are consistently derived in the framework of the local density approximation with the…
In an isolated quantum many-body system undergoing unitary evolution, the entropy of a subsystem (smaller than half the system size) thermalizes if at long times, it is to leading order equal to the thermodynamic entropy of the subsystem at…
The quantum Mpemba effect is a phenomenon characterized by an exponential relaxation from a non-equililbrium state to a steady state. This effect was predicted with an analysis of the Liouvillian superoperator and experimentally…
Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potentials (MLPs) can accelerate these simulations, they often fail…
This paper organizes McMillan-Mayer theory, the potential distribution approach, and quasi-chemical theory to provide theory for the thermodynamic effects associated with longer spatial scales involving longer time scales, thus helping to…
This paper introduces CUQIpy, a versatile open-source Python package for computational uncertainty quantification (UQ) in inverse problems, presented as Part I of a two-part series. CUQIpy employs a Bayesian framework, integrating prior…
Many approaches to three-dimensional constrained macromolecular chains at thermal equilibrium, at about room temperatures, are based upon constrained Classical Hamiltonian Dynamics (cCHDa). Quantum-mechanical approaches (QMa) have also been…
Quantum thermodynamics often deals with the dynamics of small quantum machines interfacing with a large and complex environment. Virtual qubits, collisional models and reset master equations have become highly useful tools for predicting…
Quantum computing has attracted the attention of the scientific community in the past few decades. However, despite some relevant advantages, near-term quantum devices remain severely limited by thermal effects, which induce decoherence and…
Some existing approaches to modeling the thermodynamics of moist air make approximations that break $\textit{thermodynamic consistency}$, such that the resulting thermodynamics do not obey the 1st and 2nd laws or have other inconsistencies.…
A hybrid data assimilation algorithm is developed for complex dynamical systems with partial observations. The method starts with applying a spectral decomposition to the entire spatiotemporal fields, followed by creating a machine learning…
In this work we introduce a manifold learning-based method for uncertainty quantification (UQ) in systems describing complex spatiotemporal processes. Our first objective is to identify the embedding of a set of high-dimensional data…
This work introduces an approach rooted in quantum thermodynamics to enhance sampling efficiency in quantum machine learning (QML). We propose conceptualizing quantum supervised learning as a thermodynamic cooling process. Building on this…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
In non-equilibrium quantum many-body systems, the quantum Mpemba effect (QME) emerges as a counterintuitive phenomenon: systems exhibiting greater initial symmetry breaking restore symmetry faster than those with less. While theoretical…
Quantum thermodynamic uncertainty relations establish fundamental trade-offs between the precision achievable in quantum systems and associated thermodynamic quantities such as entropy production or dynamical activity. While foundational,…
The calibration of rheological parameters in the modeling of complex flows of non-Newtonian fluids can be a daunting task. In this paper we demonstrate how the framework of Uncertainty Quantification (UQ) can be used to improve the…