Related papers: Graspg -- An extension to Grasp2018 based on Confi…
The next generation of Department of Energy supercomputers will be capable of exascale computation. For these machines, far more computation will be possible than that which can be saved to disk. As a result, users will be unable to rely on…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree-Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site-spin product state for the restoration of…
The employment of stochastic geometry for the analysis and design of ultra dense networks (UDNs) has provided significant insights into network densification. In addition to the characterization of the network performance and behavior,…
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized…
Fine-tuning large language models (LLMs) for downstream tasks has become increasingly crucial due to their widespread use and the growing availability of open-source models. However, the high memory costs associated with fine-tuning remain…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
Industrial human-robot collaboration requires motion planning that is collision-free, responsive, and ergonomically safe to reduce fatigue and musculoskeletal risk. We propose the Configuration Space Ergonomic Field (CSEF), a continuous and…
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these…
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…
A recent article introduced thecontinuous stochastic gradient method (CSG) for the efficient solution of a class of stochastic optimization problems. While the applicability of known stochastic gradient type methods is typically limited to…
The accuracy and efficiency of a coarse-grained (CG) force field are pivotal for high-precision molecular simulations of large systems with complex molecules. We present an automated mapping and optimization framework for molecular…
Modern distributed storage systems come with aplethora of configurable parameters that controlmodule behavior and affect system performance. Default settings provided by developers are often suboptimal for specific user cases. Tuning…
Concolic testing is a test generation technique which works effectively by integrating random testing generation and symbolic execution. Existing concolic testing engines focus on numeric programs. Heap-manipulating programs make extensive…
In Artificial Intelligence with Coalition Structure Generation (CSG) one refers to those cooperative complex problems that require to find an optimal partition, maximising a social welfare, of a set of entities involved in a system into…
Feature toggles and configuration options are modern programmatic techniques to easily include or exclude functionality in a software product. The research contributions to these two techniques have most often been focused on either one of…
Extreme-scale cosmological simulations have been widely used by today's researchers and scientists on leadership supercomputers. A new generation of error-bounded lossy compressors has been used in workflows to reduce storage requirements…
Product formulas for Trotter Suzuki simulation remain a practical route to Hamiltonian evolution on noisy intermediate scale quantum (NISQ) hardware, yet their accuracy hinges on three coupled choices: term grouping, product formula order,…
\noindent Model building in $\mathsf{SO(10)}$, which is the leading grand unification framework, often involves large Higgs representations and their couplings. Explicit calculations of such couplings is a multi-step process that involves…
The ubiquity of accelerators in high-performance computing has driven programming complexity beyond the skill-set of the average domain scientist. To maintain performance portability in the future, it is imperative to decouple…