Related papers: A structural modeling approach to solid solutions …
We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…
In this paper, we present two different approaches for constructing reduced-order models (ROMs) for the two-dimensional shallow water equation (SWE). The first one is based on the noncanonical Hamiltonian/Poisson form of the SWE. After…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is on the Coulomb matrix and on the smooth…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
Structural prediction for the discovery of novel materials is a long sought after goal of computational physics and materials sciences. The success is rather limited for methods such as the simulated annealing method (SA) that require…
Cluster formation is a fundamental aspect of the equation of state (EOS) of warm and dense nuclear matter such as can be found in supernovae (SNe). Similar matter can be studied in heavy-ion collisions (HIC). We use the experimental data of…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
Stacked AutoEncoders (SAE) have been widely adopted in edge anomaly detection scenarios. However, the resource-intensive nature of SAE can pose significant challenges for edge devices, which are typically resource-constrained and must adapt…
Accessing structures of molecules, crystals, and complex interfaces with atomic level details is vital to the understanding and engineering of materials, chemical reactions, and biochemical processes. Currently, determination of accurate…
SiGe alloy scattering is of significant importance with the introduction of strained layers and SiGe channels into CMOS technology. However, alloy scattering has till now been treated in an empirical fashion with a fitting parameter. We…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
We present a machine-learning strategy for finite element analysis of solid mechanics wherein we replace complex portions of a computational domain with a data-driven surrogate. In the proposed strategy, we decompose a computational domain…
Fourier solvers have become efficient tools to establish structure-property relations in heterogeneous materials. Introduced as an alternative to the Finite Element (FE) method, they are based on fixed-point solutions of the…
The equation of state (EOS) for hot asymmetric nuclear matter which is constructed with the variational method starting from the Argonne v18 and Urbana IX nuclear forces is applied to spherically symmetric core-collapse supernovae (SNe). We…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
We present a computational method for the simulation of the solidification of multicomponent alloys in the sharp-interface limit. Contrary to the case of binary alloys where a fixed point iteration is adequate, we hereby propose a…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
We present a fast and accurate method to select an optimal set of parameters in semi-analytic models of galaxy formation and evolution (SAMs). Our approach compares the results of a model against a set of observables applying a stochastic…
Finite element simulations have been used to solve various partial differential equations (PDEs) that model physical, chemical, and biological phenomena. The resulting discretized solutions to PDEs often do not satisfy requisite physical…