Related papers: Performance of a black-box-type rovibrational meth…
Rovibrational states of the four dimers formed by the light and the heavy isotopologues of the methane and the water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level…
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019,…
We present a novel energy-based numerical analysis of semilinear diffusion-reaction boundary value problems. Based on a suitable variational setting, the proposed computational scheme can be seen as an energy minimisation approach. More…
We discuss refinement criteria for the Berger-Rigoutsos (block-based) refinement algorithm in our numerical relativity code GR-Athena++ in the context of binary black hole merger simulations. We compare three different strategies: the…
Offline black-box optimization aims to maximize a black-box function using an offline dataset of designs and their measured properties. Two main approaches have emerged: the forward approach, which learns a mapping from input to its value,…
Due to the black-box nature of inverters and the wide variation range of operating points, it is challenging to on-line predict and adaptively enhance the stability of inverter-based systems. To solve this problem, this paper provides a…
A method is developed for solving quasilinear convection diffusion problems starting on a coarse mesh where the data and solution-dependent coefficients are unresolved, the problem is unstable and approximation properties do not hold. The…
One of the main challenges in numerically solving partial differential equations is finding a discretisation for the computational domain that balances the accurate representation of the underlying field with computational efficiency.…
Black-box variational inference (BBVI) now sees widespread use in machine learning and statistics as a fast yet flexible alternative to Markov chain Monte Carlo methods for approximate Bayesian inference. However, stochastic optimization…
Kinetic energy equipartition is a premise for many deterministic and stochastic molecular dynamics methods that aim at sampling a canonical ensemble. While this is expected for real systems, discretization errors introduced by the numerical…
Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications. While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of…
The use of reduced and mixed precision computing has gained increasing attention in high-performance computing (HPC) as a means to improve computational efficiency, particularly on modern hardware architectures like GPUs. In this work, we…
Port-Hamiltonian systems provide an energy-based modeling paradigm for dynamical input-state-output systems. At their core, they fulfill an energy balance relating stored, dissipated and supplied energy. To accurately resolve this energy…
Port-Hamiltonian systems provide a highly-structured framework for modeling of physical systems. By definition, they encode a balance equation relating energy changes to supplied and dissipated energy. Capturing this energy balance in…
This paper proposes an original adaptive refinement framework using Radial Basis Functions-generated Finite Differences method. Node distributions are generated with a Poisson Disk Sampling-based algorithm from a given continuous density…
In this paper we present a refined Radial Basis Function-generated Finite Difference (RBF-FD) solution for a non-Newtonian fluid in a closed differentially heated cavity. The non-Newtonian behaviour is modelled with the Ostwald-de Waele…
Peculiarities of the intermolecular rovibrational quantum dynamics of the methane-argon complex are studied using a new, ab initio potential energy surface [Y. N. Kalugina, S. E. Lokshtanov, V. N. Cherepanov, and A. A. Vigasin, J. Chem.…
We show in this article how perturbative approaches~from our work with Hitrik (see also the work by Anantharaman-Macia) and the {\em black box} strategy from~ our work with Zworski allow to obtain decay rates for Kelvin-Voigt damped wave…
This paper presents an evolvable conditional diffusion method such that black-box, non-differentiable multi-physics models, as are common in domains like computational fluid dynamics and electromagnetics, can be effectively used for guiding…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…