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Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
Dielectric microstructures have generated much interest in recent years as a means of accelerating charged particles when powered by solid state lasers. The acceleration gradient (or particle energy gain per unit length) is an important…
We develop a computational framework that leverages the features of sophisticated software tools and numerics to tackle some of the pressing issues in the realm of earth sciences. The algorithms to handle the physics of multiphase flow,…
Reconfigurable Intelligent Surface (RIS) has becoming a useful tool in future wireless communication systems for close-distance communication network. This paper we use Reconfigurable Intelligent Surface (RIS) for downlink multi-user…
We describe a novel framework for estimating subsurface properties, such as rock permeability and porosity, from time-lapse observed seismic data by coupling full-waveform inversion, subsurface flow processes, and rock physics models. For…
In this paper, we analyze and optimize the energy efficiency of downlink cellular networks. With the aid of tools from stochastic geometry, we introduce a new closed-form analytical expression of the potential spectral efficiency…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
Power distribution networks are increasingly hosting controllable and flexible distributed energy resources (DERs) that, when aggregated, can provide ancillary support to transmission systems. However, existing aggregation schemes often…
Data-driven control approaches for the minimization of energy consumption of buildings have the potential to significantly reduce deployment costs and increase uptake of advanced control in this sector. A number of recent approaches based…
We present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling…
Energy is a limited resource which has to be managed wisely, taking into account both supply-demand matching and capacity constraints in the distribution grid. One aspect of the smart energy management at the building level is given by the…
As an attempt to develop a reconfigurable surface architecture that can use liquid metal such as Galinstan to shape surface channels on demand, this paper considers a punctured surface where cavities are evenly distributed and can be filled…
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
In this paper we propose a novel adaptive online optimization algorithm tailored to the management of microgrids with high renewable energy penetration, which can be formulated as a constrained, online optimization problem. The proposed…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…
Large scale-free graphs are famously difficult to process efficiently: the skewed vertex degree distribution makes it difficult to obtain balanced partitioning. Our research instead aims to turn this into an advantage by partitioning the…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
To mitigate global climate change, distributed energy resources (DERs), such as distributed generators, flexible loads, and energy storage systems (ESSs), have witnessed rapid growth in power distribution systems. When properly managed,…
This paper presents a density-based topology optimization method for designing 3D thin-walled structures with adaptive meshing. Uniform wall thickness is achieved by simultaneously constraining the minimum and maximum feature sizes using…
In the present work, a machine learning based constitutive model for electro-mechanically coupled material behavior at finite deformations is proposed. Using different sets of invariants as inputs, an internal energy density is formulated…