Related papers: Optimizing Conical Intersections Without Explicit …
In this paper, a cooperative task computation framework exploits the computation resource in UEs to accomplish more tasks meanwhile minimizes the power consumption of UEs. The system cost includes the cost of UEs' power consumption and the…
Meshless methods are commonly used to determine numerical solutions to partial differential equations (PDEs) for problems involving free surfaces and/or complex geometries, approximating spatial derivatives at collocation points via local…
This paper proposes a way to combine the Mesh Adaptive Direct Search (MADS) algorithm with the Cross-Entropy (CE) method for non smooth constrained optimization. The CE method is used as a Search step by the MADS algorithm. The result of…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
A method for quasistatic cohesive fracture is introduced that uses an alternating direction method of multipliers (ADMM) to implement an energy approach to cohesive fracture. The ADMM algorithm minimizes a non-smooth, non-convex potential…
This paper presents tractable reformulations of topology optimization problems of structures subject to frictionless unilateral contact conditions. Specifically, we consider stiffness maximization problems of trusses and continua. Based on…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
Real-time hierarchical energy-sharing markets are promising to coordinate large numbers of prosumers. Still, most existing clearing methods rely on linearized or DC power-flow models and do not explicitly handle reactive power or…
In cellular Orthogonal Frequency Division Multiplexing (OFDM) networks, Co-Channel Interference (CCI) leads to severe degradation in the BER performance. To solve this problem, Maximum-Likelihood Estimation (MLE) CCI cancellation scheme has…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The two-particle correlation technique applied to $K^-\Lambda$ pairs in pp collisions at LHC recently provided the most precise data on the strangeness $S=-2$ meson-baryon interaction. In this letter, we use for the first time femtoscopic…
Convergent cross mapping (CCM) provides a powerful technique for exploring causal relationships in nonlinear coupled systems. The method relies on Takens' theorem exploiting that time delay embeddings of infinite length general observations…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
This study presents an adaptive coupling peridynamic least-square minimization with the finite element method (PDLSM-FEM) for fracture analysis. The presented method utilizes the PDLSM modeling discontinuities while maximizing the FEM…
Electric machine design optimization is a computationally expensive multi-objective optimization problem. While the objectives require time-consuming finite element analysis, optimization constraints can often be based on mathematical…
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…
Electron collisions with O$_2$ at scattering energies below 1 eV are studied in the fixed-nuclei approximation for a range of internuclear separations using the ab initio molecular R-matrix method. The $^2\Pi_g$ scattering eigenphases and…
Electrically interfacing atomically thin transition metal dichalcogenide semiconductors (TMDSCs) with metal leads is challenging because of undesired interface barriers, which have drastically constrained the electrical performance of TMDSC…
Earlier work has established a decentralized framework to optimally control Connected Automated Vehicles (CAVs) crossing an urban intersection without using explicit traffic signaling while following a strict First-In-First-Out (FIFO)…