23 citations · 43 across the 12 of their papers we have counts for
12 papers
Hunting for quantum advantage in electronic structure calculations is a highly non-trivial task
Örs Legeza, Andor Menczer, Miklós Antal Werner +7
In light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem whe…
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
Benjamin X. Shi, Kristina M. Herman, Flaviano Della Pia +5
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional material…
Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmetic
Cole Brower, Samuel Rodriguez Bernabeu, Jeff Hammond +5
We report cutting-edge performance results via mixed-precision spin adapted ab initio Density Matrix Renormalization Group (DMRG) electronic structure calculations utilizing the Oz…
Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
Jesun Firoz, Franco Pellegrini, Mario Geiger +17
Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists…
Orbital optimization of large active spaces via AI-accelerators
Örs Legeza, Andor Menczer, Ádám Ganyecz +6
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete a…
Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node
Andor Menczer, Maarten van Damme, Alan Rask +5
We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current sta…
Helical Organic and Inorganic Polymers
S. Hirata, Y. Shigeta, S. S. Xantheas +1
Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set {\it ab initio} electron-correlated methods on an equal…
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry
Hatem Helal, Jesun Firoz, Jenna Bilbrey +5
Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitivel…
Vibrational Levels of a Generalized Morse Potential
Saad Qadeer, Garrett D. Santis, Panos Stinis +1
A Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP's erroneous b…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data
Sutanay Choudhury, Jenna A. Bilbrey, Logan Ward +5
Intermolecular and long-range interactions are central to phenomena as diverse as gene regulation, topological states of quantum materials, electrolyte transport in batteries, and…
Massively parallel quantum chemical density matrix renormalization group method
Jiří Brabec, Jan Brandejs, Karol Kowalski +3
We present, to the best of our knowlegde, the first attempt to exploit the supercomputer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations.…