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It has been known that spin-dependent capacitances usually coexist with geometric capacitances in a magnetic multilayer. However, the charge and energy storage of the capacitance due to spin accumulation has not been fully understood. Here,…
We describe a variational procedure for calculating the energy of an electron gas in which the long-range Coulomb interaction is truncated by the screening effect of a nearby metallic gate. We use this procedure to compute the quantum…
We present a sampling-based approach to reasoning about the caging-based manipulation of rigid and a simplified class of deformable 3D objects subject to energy constraints. Towards this end, we propose the notion of soft fixtures extending…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
Sensitivity analysis (SA) and uncertainty quantification (UQ) are used to assess and improve engineering models. In this study, various methods of SA and UQ are described and applied in theoretical and practical examples for use in energy…
A novel multi-scale finite element formulation for contact mechanics between nominally smooth but microscopically rough surfaces is herein proposed. The approach integrates the interface finite element method (FEM) for modelling interface…
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab-initio calculations of molecules are evaluated over the non-integer Slater-type orbitals via ellipsoidal coordinates. These integrals…
We explore the robustness of the correlation matrix Hamiltonian reconstruction technique with respect to the choice of operator basis, studying the effects of bases that are undercomplete and over-complete -- too few or too many operators…
In this paper we study methods for estimating causal effects in settings with panel data, where some units are exposed to a treatment during some periods and the goal is estimating counterfactual (untreated) outcomes for the treated…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…
The stability of model parameters for a class of relativistic energy density functionals, characterized by contact (point-coupling) effective inter-nucleon interactions and density-dependent coupling parameters, is analyzed using methods of…
Industry 4.0 drives the demand for cost-efficient and reliable process data and condition monitoring. Therefore, visualizing the state of tribological contacts becomes important, as they are regularly found in the center of many…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
In this paper, adhesive contact of a rigid cylinder on an elastic power-law graded half-space is studied analytically with the theory of weakly singular integral equation and orthogonal polynomial method. Emphasis is placed on the coupling…
Two-body matrix elements of arbitrary local interactions are written as the sum of separable terms in a way that is well suited for the exchange and pairing channels present in mean-field calculations. The expansion relies on the…
In this paper, a novel method for the measurement of equilibrium contact angle of highly volatile binary liquids is proposed. The proposed method, which combines finite element method and energy equilibration, is able to calculate the…
Various post-training uniform quantization methods have usually been studied based on convex optimization. As a result, most previous ones rely on the quantization error minimization and/or quadratic approximations. Such approaches are…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Efficient design and performance of electrically actuated MEMS devices necessitate accurate estimation of electrostatic forces on the MEMS structures. This in turn requires thorough study of the capacitance of the structures and finally the…