Zobrazeno 1 - 10
of 446
pro vyhledávání: '"Ibrahim, Khaled. A"'
Autor:
Pasini, Massimiliano Lupo, Choi, Jong Youl, Mehta, Kshitij, Zhang, Pei, Rogers, David, Bae, Jonghyun, Ibrahim, Khaled Z., Aji, Ashwin M., Schulz, Karl W., Polo, Jorda, Balaprakash, Prasanna
We present our work on developing and training scalable graph foundation models (GFM) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the boundaries of graph neural network (GNN) in both training scale
Externí odkaz:
http://arxiv.org/abs/2406.12909
Autor:
Dieguez, Adrian Perez, Choi, Min, Okyay, Mahmut, Del Ben, Mauro, Wong, Bryan M., Ibrahim, Khaled Z.
Tuning searches are pivotal in High-Performance Computing (HPC), addressing complex optimization challenges in computational applications. The complexity arises not only from finely tuning parameters within routines but also potential interdependenci
Externí odkaz:
http://arxiv.org/abs/2403.08131
We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for systems consist
Externí odkaz:
http://arxiv.org/abs/2402.16217
Autor:
Saravanan, Vijayalakshmi, Siehien, Perry, Yoo, Shinjae, Van Dam, Hubertus, Flynn, Thomas, Kelly, Christopher, Ibrahim, Khaled Z
Detecting abrupt changes in real-time data streams from scientific simulations presents a challenging task, demanding the deployment of accurate and efficient algorithms. Identifying change points in live data stream involves continuous scrutiny of i
Externí odkaz:
http://arxiv.org/abs/2402.10291
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the many-body pertur
Externí odkaz:
http://arxiv.org/abs/2309.15258
Publikováno v:
J. Chem. Theory Comput., 19, 22, 7989-7997 (2024)
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed matter sys
Externí odkaz:
http://arxiv.org/abs/2308.09782
Publikováno v:
British Food Journal, 2024, Vol. 126, Issue 7, pp. 2875-2894.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/BFJ-09-2023-0823
We develop an improved stochastic formalism for the Bethe-Salpeter equation, based on an exact separation of the effective-interaction $W$ to two parts, $W=(W-v_W)+v_W$ where the latter is formally any translationally-invariant interaction $v_W(r-r')
Externí odkaz:
http://arxiv.org/abs/2302.07381
The HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare the HF-GKBA to exact results for a variety of systems with long and short-range interactions, different two-bod
Externí odkaz:
http://arxiv.org/abs/2211.05868
Autor:
Psallidas, Fotis, Agrawal, Ashvin, Sugunan, Chandru, Ibrahim, Khaled, Karanasos, Konstantinos, Camacho-Rodríguez, Jesús, Floratou, Avrilia, Curino, Carlo, Ramakrishnan, Raghu
Provenance encodes information that connects datasets, their generation workflows, and associated metadata (e.g., who or when executed a query). As such, it is instrumental for a wide range of critical governance applications (e.g., observability and
Externí odkaz:
http://arxiv.org/abs/2210.14047