Related papers: The dynamic parallel distribution algorithm for hy…

The tremendous increase in the size and heterogeneity of supercomputers makes it very difficult to predict the performance of a scheduling algorithm. Therefore, dynamic solutions, where scheduling decisions are made at runtime have…

We present a sparse linear system solver that is based on a multifrontal variant of Gaussian elimination, and exploits low-rank approximation of the resulting dense frontal matrices. We use hierarchically semiseparable (HSS) matrices, which…

The use of Euler-Lagrange methods on unstructured grids extends their application area to more versatile setups. However, the lack of a regular topology limits the scalability of distributed parallel methods, especially for routines that…

We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…

With the growing reliance of modern supercomputers on accelerator-based architectures such a GPUs, the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority.…

The complexity and nonlinearity of active distribution network (ADN), coupled with the fast-changing renewable energy (RE), necessitate advanced real-time and safe dispatch approach. This paper proposes a complementary reinforcement…

A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…

With the proliferation of edge AI applications, satisfying user quality of experience (QoE) requirements, such as model inference latency, has become a first class objective, as these models operate in resource constrained settings and…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

This paper investigates distributed control and incentive mechanisms to coordinate distributed energy resources (DERs) with both continuous and discrete decision variables as well as device dynamics in distribution grids. We formulate a…

Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…

Wireless energy harvesting (WEH) has been recognized as a promising technique to prolong the lifetime of energy constrained relay nodes in wireless sensor networks. Its application and related performance study in three-step two-way…

High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…

Dual-encoder-based neural retrieval models achieve appreciable performance and complement traditional lexical retrievers well due to their semantic matching capabilities, which makes them a common choice for hybrid IR systems. However,…

Energy harvesting (EH) from ambient radio-frequency (RF) electromagnetic waves is an efficient solution for fully autonomous and sustainable communication networks. Most of the related works presented in the literature are based on specific…

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…

Several methods for density matrix propagation in distributed computing environments, such as clusters and graphics processing units, are proposed and evaluated. It is demonstrated that the large communication overhead associated with each…

For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…

We propose a two-scale finite element method designed for heterogeneous microstructures. Our approach exploits domain diffeomorphisms between the microscopic structures to gain computational efficiency. By using a conveniently constructed…

The scattering-adapted flexible inner region ensemble separator (SAFIRES) is a partitioning scheme designed to divide a simulation cell into two regions to be treated with different computational methodologies. SAFIRES prevents particles…