Related papers: The dynamic parallel distribution algorithm for hy…
This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…
The rapid deployment of distributed energy resources (DERs) in distribution networks has brought challenges to balance the system and stabilize frequency. DERs have the ability to provide frequency regulation; however, existing dynamic…
Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Interaction Singles, it is still widely used and particularly…
Deploying distributed energy resources (DERs) and other smart grid technologies have increased the complexity of power grids and made them more vulnerable to natural disasters and cyber-physical-human (CPH) threats. To deal with these…
In High Energy Physics (HEP), experimentalists generate large volumes of data that, when analyzed, helps us better understand the fundamental particles and their interactions. This data is often captured in many files of small size,…
We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…
We propose a novel method for the efficient and accurate iterative solution of frequency domain integral equations (IEs) that are used for large/multi-scale electromagnetic scattering problems. The proposed method uses a novel…
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density functional theory. This article presents a detailed analysis of…
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
This paper presents new dynamic topology adaptation strategies for distributed estimation in smart grids systems. We propose a dynamic exhaustive search--based topology adaptation algorithm and a dynamic sparsity--inspired topology…
The research in parallel machine scheduling in combinatorial optimization suggests that the desirable parallel efficiency could be achieved when the jobs are sorted in the non-increasing order of processing times. In this paper, we find…
Energy harvesting (EH) combined with cooperative communications constitutes a promising solution for future wireless technologies. They enable additional efficiency and increased lifetime to wireless networks. This paper investigates a…
The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of the modified Hartree-Fock equation which contains the kinetic…
The penetration of distributed renewable energy (DRE) greatly raises the risk of distribution network operation such as peak shaving and voltage stability. Battery energy storage (BES) has been widely accepted as the most potential…
Standard discretization techniques for boundary integral equations, e.g., the Galerkin boundary element method, lead to large densely populated matrices that require fast and efficient compression techniques like the fast multipole method…
We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which avoids the explicit calculation the four-center two-electron…
In this work, we demonstrate how differentiable stochastic sampling techniques developed in the context of deep Reinforcement Learning can be used to perform efficient parameter inference over stochastic, simulation-based, forward models.…
Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here,…
Hierarchical $\mathcal{H}^2$-matrices are asymptotically optimal representations for the discretizations of non-local operators such as those arising in integral equations or from kernel functions. Their $O(N)$ complexity in both memory and…