Related papers: Direct Minimization for Ensemble Electronic Struct…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
The reconfiguration of electrical power distribution systems is a crucial optimization problem aimed at minimizing power losses by altering the system topology through the operation of interconnection switches. This problem, typically…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
The use of directly modulated lasers (DMLs) is attractive in low-power, cost-constrained short-reach optical links. However, their limited modulation bandwidth can induce waveform distortion, undermining their data throughput. Traditional…
Systematic optimization over a wide power range is often achieved through the combination of modules of different power levels. This paper addresses the issue of enhancing the efficiency of a multiple module system connected in parallel…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
In this paper, we consider hybrid beamforming designs for multiuser massive multiple-input multiple-output (MIMO)-orthogonal frequency division multiplexing (OFDM) systems. Aiming at maximizing the weighted spectral efficiency, we propose…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
The problem of optimization on Stiefel manifold, i.e., minimizing functions of (not necessarily square) matrices that satisfy orthogonality constraints, has been extensively studied. Yet, a new approach is proposed based on, for the first…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Hybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have…
This paper is about computationally tractable methods for power system parameter estimation and Optimal Experiment Design (OED). Here, the main motivation is that OED has the potential to significantly increase the accuracy of power system…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
The optimization with orthogonality has been shown useful in training deep neural networks (DNNs). To impose orthogonality on DNNs, both computational efficiency and stability are important. However, existing methods utilizing Riemannian…
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum…
Here we demonstrate that the activity of neural ensembles can be quantitatively modeled. We first show that an ensemble dynamical model (EDM) accurately approximates the distribution of voltages and average firing rate per neuron of a…
We propose geodesic-based optimization methods on dually flat spaces, where the geometric structure of the parameter manifold is closely related to the form of the objective function. A primary application is maximum likelihood estimation…
Spectral discretizations of fractional derivative operators are examined, where the approximation basis is related to the set of Jacobi polynomials. The pseudo-spectral method is implemented by assuming that the grid, used to represent the…