Related papers: Improving the Efficiency of FP-LAPW Calculations

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The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…

Strongly correlated materials are a natural target for fault-tolerant quantum computers, but they require tools beyond those developed for molecules. Electronic wavefunctions vary rapidly near nuclei yet remain delocalized across many unit…

Photoacoustic (PA) imaging technology combines the advantages of optical imaging and ultrasound imaging, showing great potential in biomedical applications. Many preclinical studies and clinical applications urgently require fast,…

We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…

We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing…

Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…

We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…

We propose transformed Diffsuion-Wave fractional Physics-Informed Neural Networks (tDWfPINNs) for efficiently solving time-fractional diffusion-wave equations with fractional order $\alpha\in(1,2)$. Conventional numerical methods for these…

In this work we mainly develop a new numerical methodology to solve a PDE model recently proposed in the literature for pricing interest rate derivatives. More precisely, we use high order in time AMFR-W methods, which belong to a class of…

Polyhedral projection is a main operation of the polyhedron abstract domain.It can be computed via parametric linear programming (PLP), which is more efficient than the classic Fourier-Motzkin elimination method.In prior work, PLP was done…

Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…

In this paper, we address the problem of efficient execution of a computation pattern, referred to here as the irregular wavefront propagation pattern (IWPP), on hybrid systems with multiple CPUs and GPUs. The IWPP is common in several…

Large scale electronic structure calculations require modern high performance computing (HPC) resources and, as important, mature HPC applications that can make efficient use of those. Real-space grid-based applications of Density…

With the increasing penetration of renewable energy, traditional physics-based power system operation faces growing challenges in achieving economic efficiency, stability, and robustness. Machine learning (ML) has emerged as a powerful tool…

We study partial fraction decompositions (PFDs) in several variables using tools from commutative algebra. We give criteria for when a rational function with poles on a hyperplane arrangement has a desirable PFD. Our criteria are obtained…

This paper develops a computationally efficient algorithm which speeds up the probabilistic power flow (PPF) problem by exploiting the inherently low-rank nature of the voltage profile in electrical power distribution networks. The…

Probabilistic circuits (PCs) offer a promising avenue to perform embedded reasoning under uncertainty. They support efficient and exact computation of various probabilistic inference tasks by design. Hence, hardware-efficient computation of…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

In marine offshore engineering, cost-efficient simulation of unsteady water waves and their nonlinear interaction with bodies are important to address a broad range of engineering applications at increasing fidelity and scale. We consider a…