arXiv subjects

Khaled Ibrahim

Publications and source records attributed to Khaled Ibrahim.

5 recordsLinked to original sources

arXiv2025

A Practical Framework for Simulating Time-Resolved Spectroscopy Based on a Real-time Dyson Expansion

Time-resolved spectroscopy is a powerful tool for probing electron dynamics in molecules and solids, revealing transient phenomena on sub-femtosecond timescales. The interpretation of experimental results is often enhanced by parallel numerical studies, which can provide insight and validation for experimental hypotheses. However, developing a theoretical framework for simulating time-resolved spectra remains a significant challenge. The most suitable approach involves the many-body non-equilibrium Green's function formalism, which accounts for crucial dynamical many-body correlations during time evolution. While these dynamical correlations are essential for observing emergent behavior in time-resolved spectra, they also render the formalism prohibitively expensive for large-scale simulations. Substantial effort has been devoted to reducing this computational cost -- through approximations and numerical techniques -- while preserving the key dynamical correlations. The ultimate goal is to enable first-principles simulations of time-dependent systems ranging from small molecules to large, periodic, multidimensional solids. In this perspective, we outline key challenges in developing practical simulations for time-resolved spectroscopy, with a particular focus on Green's function methodologies. We highlight a recent advancement toward a scalable framework: the real-time Dyson expansion (RT-DE). We introduce the theoretical foundation of RT-DE and discuss strategies for improving scalability, which have already enabled simulations of system sizes beyond the reach of previous fully dynamical approaches. We conclude with an outlook on future directions for extending RT-DE to first-principles studies of dynamically correlated, non-equilibrium systems.

physics.comp-ph↗

arXiv2023

Efficient Quasiparticle Determination beyond the Diagonal Approximation via Random Compression

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 perturbation theory and overcome this limitation for large systems in which we are interested in a small subset of states. We separate the problem into a core subspace, whose coupling to the remainder of the system environment is stochastically sampled. This method is exemplified on computing hole injection energies into CO$_2$ on an extended gold surface with nearly 3000 electrons. We find that in the extended system, the size of the problem can be compressed up to $95\%$ using stochastic sampling. This result provides a way forward for self-consistent stochastic methods and determining Dyson orbitals in large systems.

physics.comp-ph↗

arXiv2023

Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large Systems

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 $v_W(r-r')$. When optimizing the fit of $v_W$ exchange kernel to $W$, by using a stochastic sampling of $W$, the difference $W-v_W$ becomes quite small. Then, in the main BSE routine, this small difference is stochastically sampled. The number of stochastic samples needed for an accurate spectrum is then largely independent of system size. While the method is formally cubic in scaling, the scaling prefactor is small due to the constant number of stochastic orbitals needed for sampling $W$.

physics.chem-ph↗

arXiv2022

OneProvenance: Efficient Extraction of Dynamic Coarse-Grained Provenance from Database Logs [Technical Report]

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 auditing). Unfortunately, in the context of database systems, extracting coarse-grained provenance is a long-standing problem due to the complexity and sheer volume of database workflows. Provenance extraction from query event logs has been recently proposed as favorable because, in principle, can result in meaningful provenance graphs for provenance applications. Current approaches, however, (a) add substantial overhead to the database and provenance extraction workflows and (b)~extract provenance that is noisy, omits query execution dependencies, and is not rich enough for upstream applications. To address these problems, we introduce OneProvenance: an efficient provenance extraction system from query event logs. OneProvenance addresses the unique challenges of log-based extraction by (a)~identifying query execution dependencies through efficient log analysis, (b) extracting provenance through novel event transformations that account for query dependencies, and (c)~introducing effective filtering optimizations. Our thorough experimental analysis shows that OneProvenance can improve extraction by up to ~18X compared to state-of-the-art baselines; our optimizations reduce the extraction noise and optimize performance even further. OneProvenance is deployed at scale by Microsoft Purview and actively supports customer provenance extraction needs (https://bit.ly/3N2JVGF).

cs.DB↗

arXiv2015

Modern Gyrokinetic Particle-In-Cell Simulation of Fusion Plasmas on Top Supercomputers

The Gyrokinetic Toroidal Code at Princeton (GTC-P) is a highly scalable and portable particle-in-cell (PIC) code. It solves the 5D Vlasov-Poisson equation featuring efficient utilization of modern parallel computer architectures at the petascale and beyond. Motivated by the goal of developing a modern code capable of dealing with the physics challenge of increasing problem size with sufficient resolution, new thread-level optimizations have been introduced as well as a key additional domain decomposition. GTC-P's multiple levels of parallelism, including inter-node 2D domain decomposition and particle decomposition, as well as intra-node shared memory partition and vectorization have enabled pushing the scalability of the PIC method to extreme computational scales. In this paper, we describe the methods developed to build a highly parallelized PIC code across a broad range of supercomputer designs. This particularly includes implementations on heterogeneous systems using NVIDIA GPU accelerators and Intel Xeon Phi (MIC) co-processors and performance comparisons with state-of-the-art homogeneous HPC systems such as Blue Gene/Q. New discovery science capabilities in the magnetic fusion energy application domain are enabled, including investigations of Ion-Temperature-Gradient (ITG) driven turbulence simulations with unprecedented spatial resolution and long temporal duration. Performance studies with realistic fusion experimental parameters are carried out on multiple supercomputing systems spanning a wide range of cache capacities, cache-sharing configurations, memory bandwidth, interconnects and network topologies. These performance comparisons using a realistic discovery-science-capable domain application code provide valuable insights on optimization techniques across one of the broadest sets of current high-end computing platforms worldwide.

cs.DC↗