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Analyzing smart meter data to understand energy consumption patterns helps utilities and energy providers perform customized demand response operations. Existing energy consumption segmentation techniques use assumptions that could result…
The growing need for creating surfaces with specific wetting properties, such as superhyrdophobic behavior, asks for novel methods for their efficient design. In this work, a fast computational method for the evaluation of patterned…
The advancement of smart grid technologies necessitates the integration of cutting-edge computational methods to enhance predictive energy optimization. This study proposes a multi-faceted approach by incorporating (1) Deep Reinforcement…
In this paper, we construct a robust adaptive central-upwind scheme on unstructured triangular grids for two-dimensional shallow water equations with variable density. The method is well-balanced, positivity-preserving, and oscillation-free…
We present a fully iterative adaptive algorithm for the numerical minimization of strongly convex energy functionals in Hilbert spaces. The proposed approach, which we first present in abstract form, generates a hierarchical sequence of…
Quantitative low-energy electron diffraction [LEED $I(V)$] is a powerful method for surface-structure determination, based on a direct comparison of experimentally observed $I(V)$ data with computations for a structure model. As the…
Triply periodic minimal surfaces (TPMS) are a class of metamaterials with a variety of applications and well-known primitive morphologies. We present a new method for discovering novel microscale TPMS structures with exceptional…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
This work addresses the issue of energy efficiency maximization in a multi-user network aided by reconfigurable intelligent surface (RIS) with global reflection capabilities. Two optimization methods are proposed to optimize the mobile…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
We develop a general-purpose formulation, based on two-dimensional spectral integrals, for computing electromagnetic fields produced by arbitrarily-oriented dipoles in planar-stratified environments, where each layer may exhibit arbitrary…
The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-order perturbation theory (MP2) and coupled-cluster theory…
The accurate representation of variable renewable generation (RES, e.g., wind, solar PV) assets in capacity expansion planning (CEP) studies is paramount to capture spatial and temporal correlations that may exist between sites and impact…
Reconfigurable intelligent surface (RIS)-assisted communication have recently attracted the attention of the wireless communication community as a potential candidate for the next $6$-th generation (6G) of wireless networks. Various studies…
Intelligent reflecting surface (IRS) are able to amend radio propagation condition tasks on account of its functional properties in phase shift optimizing. In fact, there exists geometry manifold in the base-station (BS) beamforming matrix…
The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…
Upcoming Large Scale Structure surveys aim to achieve an unprecedented level of precision in measuring galaxy clustering. However, accurately modeling these statistics may require theoretical templates that go beyond second-order…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
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…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…