Related papers: Efficient simulated tempering with approximated we…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
Thermal energy storage (TES) systems coupled with heat pumps offer significant potential for improving building energy efficiency by shifting electricity demand to off-peak hours. However, conventional operating strategies maintain…
We propose a new global optimization method ({\em Simulated Tempering}) for simulating effectively a system with a rough free energy landscape (i.e. many coexisting states) at finite non-zero temperature. This method is related to simulated…
We introduce a numerical framework to verify the finite step convergence of first-order methods for parametric convex quadratic optimization. We formulate the verification problem as a mathematical optimization problem where we maximize a…
Simulating strongly coupled gauge theories at finite temperature and density is a longstanding challenge in nuclear and high-energy physics that also has fundamental implications for condensed matter physics. In this work, we use minimally…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
We develop a method to transform a collection of higher-dimensional spin systems from the thermal state with a very high temperature of a local spin-s Hamiltonian to a low-lying energy eigenstate of the same. The procedure utilizes an…
We illustrate how finite-temperature charge and thermal Drude weights of one-dimensional systems can be obtained from the relaxation of initial states featuring global (left-right) gradients in the chemical potential or temperature. The…
The thermal sensitive electrical parameter (TSEP) method is crucial for enhancing the reliability of power devices through junction temperature monitoring. The TSEP method comprises three key processes: calibration, regression, and…
We consider efficient estimation of flexible transformation models with interval-censored data. To reduce the dimension of semi-parametric models, the unknown monotone transformation function is approximated via monotone splines. A…
Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
Ultracold fermionic atoms in optical lattices offer pristine realizations of Hubbard models, which are fundamental to modern condensed matter physics. Despite significant advancements, the accessible temperatures in these optical lattice…
In the last 25 years there has been an important increase in the amount of data collected from animal-mounted sensors (bio-probes), which are often used to study the animals' behaviour or environment. We focus here on an example of the…
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…
The Stefan PDE system is a representative model for thermal phase change phenomena, such as melting and solidification, arising in numerous science and engineering processes. The mathematical description is given by a Partial Differential…
Vision processing on traditional architectures is inefficient due to energy-expensive off-chip data movement. Many researchers advocate pushing processing close to the sensor to substantially reduce data movement. However, continuous…
We study the efficiency of estimation procedures where the temperature of an external bath is indirectly recovered by monitoring the transformations induced on a probing system that is put in thermal contact with the bath. In particular we…
Unconditionally stable time stepping schemes are useful and often practically necessary for advancing parabolic operators in multi-scale systems. However, serious accuracy problems may emerge when taking time steps that far exceed the…
The increasing need for energy storage solutions to balance variable renewable energy sources has highlighted the potential of Pumped Thermal Electricity Storage (PTES). In this paper, we investigate the trade-offs between model accuracy…