Related papers: Direct Minimization for Ensemble Electronic Struct…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
Ensemble data assimilation is a problem in determining the most likely phase space trajectory of a model of an observed dynamical sys- tem as it receives inputs from measurements passing information to the model. Using methods developed in…
Decentralized optimization provides a fundamental framework for large-scale learning and signal processing with distributed data. We study decentralized optimization with orthogonality constraints on the Stiefel manifold and propose…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…
We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunctions and the occupation matrix, our method minimizes the…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
The increasing number of flexible devices and distributed energy resources in power grids renders the coordination of transmission and distribution systems increasingly complex. In this paper, we discuss and compare two different approaches…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
This study proposes a novel structural optimization framework based on quantum variational circuits, in which the multiplier acting on the cross-sectional area of each rod in a truss structure as an updater is used as a design variable.…
In this work, we investigate the joint optimization of base station (BS) location, its density, and transmit power allocation to minimize the overall network operational cost required to meet an underlying coverage constraint at each user…
Real-time quantification of residential building energy flexibility is needed to enable a cost-efficient operation of active distribution grids. A promising means is to use the so-called flexibility envelope concept to represent the…
We experimentally demonstrate the joint optimization of transmitter and receiver parameters in directly modulated laser systems, showing superior performance compared to nonlinear receiver-only equalization while using fewer memory taps,…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
In this paper, we consider solving a composite optimization problem with coupling constraints in a multi-agent network based on proximal gradient method. In this problem, all the agents jointly minimize the sum of individual cost functions…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
Magneto-static finite element (FE) simulations make numerical optimization of electrical machines very time-consuming and computationally intensive during the design stage. In this paper, we present the application of a hybrid data-and…
We present a method for construction of approximate orbits of measures under the action of cellular automata which is complementary to the local structure theory. The local structure theory is based on the idea of Bayesian extension, that…