Publications

A High-Performance GPU-Accelerated Fock Build Algorithm

J. Chem. Theory Comput. 16, 12, 7232–7238, 2020

G. M. J. Barca, J. L. Galvez Vallejo, D. Poole, A. P. Rendell, and M. S. Gordon

Scaling the Hartree-Fock Matrix Build on Summit

SC20': Proceedings of the International Conference for High-Performance Computing, Networking, Storage and Analysis, (accepted)

G. M. J. Barca, D. Poole, J. L. Galvez Vallejo, M. Alkan, C. Bertoni, A. P. Rendell, and M. S. Gordon

Novel Computer Architectures and Quantum Chemistry

J. Phys. Chem. A, 124, 23, 4557-4582, 2020

M. S. Gordon, G. M. J. Barca, S. S. Leang, D. Poole, A. P. Rendell, J. L. Galvez Vallejo and B. Westheimer

Recent developments in the general atomic and molecular electronic structure system

J. Chem. Phys. 152, 154102, 2020

G. M. J. Barca, C. Bertoni, L. Carrington, D. Datta, N. De Silva, J. E. Deustua, D. G. Fedorov, [...], and Mark S. Gordon

Q-MP2-OS: Møller–Plesset Correlation Energy by Quadrature

J. Chem. Theory Comput. 16, 3, 1568, 2020

G. M. J. Barca, S. C. McKenzie, N. J. Bloomfield, A. T. B. Gilbert and P. M. W. Gill

Efficient Method for Calculating Effective Core Potential Integrals

J. Phys. Chem. A 122, 11, 3066, 2018

S. C. McKenzie, E. Epifanovsky, G. M. J. Barca, A. T. B. Gilbert and P. M. W. Gill

Simple models for difficult electronic excitations

J. Chem. Theory Comput. 14, 3, 1501, 2018

G. M. J. Barca, A. T. B. Gilbert and P. M. W. Gill

Excitation number: characterizing multiply excited states

J. Chem. Theory Comput. 14, 1, 9, 2018

G. M. J. Barca, A. T. B. Gilbert and P. M. W. Gill

Recurrence relations for four-electron integrals over Gaussian basis functions

Advances in Quantum Chemistry 76, 147, 2018

G. M. J. Barca and P.-F. Loos

Three-and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations

J. Chem. Phys. 147, 024103, 2018

G. M. J. Barca and P.-F. Loos

Single-Determinant Theory of Electronic Excited States and Many-Electron Integrals for Explicitly Correlated Methods

PQDT-Global, 2017

G. M. J. Barca

Two-electron integrals over Gaussian geminals

J. Chem. Theory Comput. 12, 10, 4915, 2016

G. M. J. Barca and P. M. W. Gill

Many-electron integrals over gaussian basis functions. I. Recurrence relations for three-electron integrals

J. Chem. Theory Comput. 12, 4, 1735, 2016

G. M. J. Barca, P.-F. Loos and P. M. W. Gill

On the modelling of the electrochemical phenomena at the electrode-solution interface of a PEF treatment chamber: effect of electrical parameters and chemical composition of model liquid food

Journal of Food Engineering 165, 45, 2015

G. Pataro, G. M. J. Barca, G. Donsi and G. Ferrari

On the modeling of electrochemical phenomena at the electrode-solution interface in a PEF treatment chamber: Methodological approach to describe the phenomenon of metal release

Journal of Food Engineering 165, 34, 2015

G. Pataro, G. M. J. Barca, G. Donsi and G. Ferrari

Communication: Hartree-Fock description of excited states of H2

J. Chem. Phys. 141, 111104, 2014

G. M. J. Barca, A. T. B. Gilbert and P. M. W. Gill

Quantification of metal release from stainless steel electrodes during conventional and pulsed ohmic heating

Innov. Food Sci. Emerg. Technol. 141, 111104, 2014

G. Pataro, G. M. J. Barca, R. Pereira, A. A. Vicente, J. A. Teixeira and G. Ferrari