Related papers: The dynamic parallel distribution algorithm for hy…

Diffusion models have emerged as state-of-the-art in image generation, but their practical deployment is hindered by the significant computational cost of their iterative denoising process. While existing caching techniques can accelerate…

We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

Dynamic operating envelopes (DOEs), as a key enabler to facilitate DER integration, have attracted increasing attention in the past years. However, uncertainties, which may come from load forecast errors or inaccurate network parameters,…

We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…

We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…

In this paper, we design a resource allocation algorithm for multiuser simultaneous wireless information and power transfer systems for a realistic non-linear energy harvesting (EH) model. In particular, the algorithm design is formulated…

In this paper, we propose a parallel computing method for the Higher Order Tensor Renormalization Group (HOTRG) applied to a $d$-dimensional $( d \geq 2 )$ simple lattice model. Sequential computation of the HOTRG requires $O ( \chi^{4 d -…

This paper provides an in-depth analysis on how different aspects of the dynamic operating envelope (DOE) formulation impact the computation and allocation of network capacity. We show that the envelopes are significantly affected by the…

Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…

The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…

We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…

A major challenge to implementing residential demand response is that of aligning the objectives of many households, each of which aims to minimize its payments and maximize its comfort level, while balancing this with the objectives of an…

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…

This study investigates the problem of communication for a network composed of two half-duplex parallel relays with additive white Gaussian noise. Two protocols, i.e., \emph{Simultaneous} and \emph{Successive} relaying, associated with two…

Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy…

Dynamic operating envelopes (DOEs) have been introduced to integrate distributed energy resources (DER) in distribution networks via real-time management of network capacity limits. Recent research demonstrates that uncertainties in DOE…

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…

This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially…