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Journal of Chemical Theory and Computation|November 25, 2024
Advanced Techniques for High-Performance Fock Matrix Construction on GPU ClustersElise Palethorpe, Ryan Stocks, Giuseppe M J BarcaJournal of Chemical Theory and Computation|March 8, 2024
High-Performance Multi-GPU Analytic RI-MP2 Energy GradientsRyan Stocks, Elise Palethorpe, Giuseppe M J BarcaJournal of Chemical Theory and Computation|August 28, 2024
Multi-GPU RI-HF Energies and Analytic Gradients─Toward High-Throughput Ab Initio Molecular DynamicsRyan Stocks, Elise Palethorpe, Giuseppe M J BarcaJournal of Chemical Theory and Computation|May 5, 2026
Double-Hybrid, but Not Double-Cost: GPU-Accelerated DHDFT for the COMPAS-3 Data Set of Polybenzenoid HydrocarbonsRyan Stocks, Elise Palethorpe, Amir Karton, et al.Journal of Chemical Theory and Computation|September 15, 2025
High-Performance, High-Angular-Momentum J Engine on Graphics Processing UnitsElise Palethorpe, Giuseppe M J BarcaJournal of Chemical Theory and Computation|October 8, 2025
Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation FunctionalRyan Stocks, Giuseppe M J BarcaJournal of Chemical Theory and Computation|January 29, 2025
Acceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess MethodsFiona C Y Yu, Christopher Seidl, Elise Palethorpe, et al.Journal of Chemical Theory and Computation|June 24, 2022
Q-Next: A Fast, Parallel, and Diagonalization-Free Alternative to Direct Inversion of the Iterative SubspaceChristopher Seidl, Giuseppe M J BarcaJournal of Chemical Theory and Computation|October 18, 2024
An Efficient RI-MP2 Algorithm for Distributed Many-GPU ArchitecturesCalum Snowdon, Giuseppe M J BarcaThe Journal of Chemical Physics|July 17, 2017
Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relationsGiuseppe M J Barca, Pierre-François LoosPageof 3