Related papers: Optimizing Conical Intersections Without Explicit …
We show that for any effective field theory of colorless meson fields, the mixing schemes of particle states and decay constants are not only related but also determined exclusively by the kinetic and mass Lagrangian densities. In the…
Shape optimization with constraints given by partial differential equations (PDE) is a highly developed field of optimization theory. The elegant adjoint formalism allows to compute shape gradients at the computational cost of a further PDE…
The hybrid Monte Carlo (HMC) algorithm is a ubiquitous method in computational physics with applications ranging from condensed matter to lattice QCD and beyond. However, HMC simulations often suffer from long autocorrelation times,…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
Differential cross sections for electromagnetic dissociation in nucleus-nucleus collisions are calculated. The kinetic energy distribution is parameterized with a Boltzmann distribution and the angular distribution is assumed isotropic in…
Molecular dynamics (MD) simulations allow investigating the structural dynamics of biomolecular systems with unrivaled time and space resolution. However, in order to compensate for the inaccuracies of the utilized empirical force fields,…
We consider the problem of undirected polymers (tied at the endpoints) in random environment, also known as the unoriented first passage percolation on the hypercube, in the limit of large dimensions. By means of the multiscale refinement…
Accurate and efficient wave-optics simulation of partially coherent light transport systems is critical for the design of advanced optical systems, ranging from computational lithography to diffraction-limited storage rings (DLSR). However,…
In this work we discuss how femtoscopic analysis can shed light on the nature of the two lightest axial charmed mesons, denominated as $D_1(2430)$ and $D_1(2420)$, whose masses are similar but widths are different. Their properties are…
We consider the minimization of a continuous function over the intersection of a regular cone with an affine set via a new class of adaptive first- and second-order optimization methods, building on the Hessian-barrier techniques introduced…
In this paper, we present a Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for parabolic equations with multiscale coefficients, arising from applications in porous media. We will present the…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
Molecular communication is a new field of communication where molecules are used to transfer information. Among the proposed methods, molecular communication via diffusion (MCvD) is particularly effective. One of the main challenges in MCvD…
Conical intersections (CIs) have been widely studied using spectroscopic techniques. However, CIs have mainly been identified by rapid internal conversion transitions that take place after the photoexcitation. Such identifications cannot…
This paper considers an optimal energy management problem for a network of interconnected microgrids. A model predictive control (MPC) approach is used to avoid capacity constraint violation and to cope with uncertainties of forecasted…
This paper applies topology optimisation to the design of structures with periodic microstructural details without length scale separation, i.e. considering the complete macroscopic structure and its response, while resolving all…
Extracting scientific results from high-energy collider data involves the comparison of data collected from the experiments with synthetic data produced from computationally-intensive simulations. Comparisons of experimental data and…
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…
In this paper we consider minimization of a difference-of-convex (DC) function with and without linear constraints. We first study a smooth approximation of a generic DC function, termed difference-of-Moreau-envelopes (DME) smoothing, where…
This paper focusses on the optimal control problems governed by fourth-order linear elliptic equations with clamped boundary conditions in the framework of the Hessian discretisation method (HDM). The HDM is an abstract framework that…