Multi-GPU RI-HF Energies and Analytic Gradients─ Toward High-Throughput Ab Initio Molecular Dynamics
This article presents an optimized algorithm and implementation for calculating resolution-of-
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
Massively scalable workflows for quantum chemistry: BIGCHEM and CHEMCLOUD
CB Hicks, TJ Martinez - The Journal of Chemical Physics, 2024 - pubs.aip.org
Electronic structure theory, ie, quantum chemistry, is the fundamental building block for
many problems in computational chemistry. We present a new distributed computing …
many problems in computational chemistry. We present a new distributed computing …
[HTML][HTML] A novel ethical analysis of educational XR and AI in literature
B Memarian, T Doleck - Computers & Education: X Reality, 2024 - Elsevier
This review paper aims to search the landscape of Extended Reality or XReality technology
in light of Artificial Intelligence or AI. Through an examination of the Web of Science or WoS …
in light of Artificial Intelligence or AI. Through an examination of the Web of Science or WoS …
MatAR: dynamic augmented reality platform for accessible molecular visualization
K Mohammadi, ET Bentria, S Bonakala… - Physical Chemistry …, 2023 - pubs.rsc.org
Color blindness affects 5% of the world's population, and it can challenge the accessibility
and inclusivity of science, technology, engineering and mathematics (STEM) education …
and inclusivity of science, technology, engineering and mathematics (STEM) education …
Significance of energy conservation in coupled-trajectory approaches to nonadiabatic dynamics
Through approximating electron–nuclear correlation terms in the exact factorization
approach, trajectory-based methods have been derived and successfully applied to the …
approach, trajectory-based methods have been derived and successfully applied to the …
Distributed quantum computing for chemical applications
GM Jones, HA Jacobsen - 2024 IEEE International Conference …, 2024 - ieeexplore.ieee.org
In recent years, interest in quantum computing has increased due to technological advances
in quantum hardware and algorithms. Despite the promises of quantum advantage, the …
in quantum hardware and algorithms. Despite the promises of quantum advantage, the …
Large Language Models are Catalyzing Chemistry Education
Large language models (LLMs) have demonstrated outstanding capabilities in general
problem-solving and been shown to improve productivity in certain domains. Thanks to their …
problem-solving and been shown to improve productivity in certain domains. Thanks to their …
[HTML][HTML] Electronic structure simulations in the cloud computing environment
The transformative impact of modern computational paradigms and technologies, such as
high-performance computing (HPC), quantum computing, and cloud computing, has opened …
high-performance computing (HPC), quantum computing, and cloud computing, has opened …