The multifacet graphically contracted function method. I. Formulation and implementation
Shepard, Ron, Gidofalvi, Gergely, Brozell, Scott R
Published in The Journal of chemical physics (14.08.2014)
Published in The Journal of chemical physics (14.08.2014)
Get more information
Journal Article
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
Lischka, Hans, Shepard, Ron, Müller, Thomas, Szalay, Péter G, Pitzer, Russell M, Aquino, Adelia J A, Araújo do Nascimento, Mayzza M, Barbatti, Mario, Belcher, Lachlan T, Blaudeau, Jean-Philippe, Borges, Jr, Itamar, Brozell, Scott R, Carter, Emily A, Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William L, Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris, Machado, Francisco B C, Matsika, Spiridoula, do Monte, Silmar A, Nachtigallová, Dana, Nieman, Reed, Oppel, Markus, Parish, Carol A, Plasser, Felix, Spada, Rene F K, Stahlberg, Eric A, Ventura, Elizete, Yarkony, David R, Zhang, Zhiyong
Published in The Journal of chemical physics (07.04.2020)
Published in The Journal of chemical physics (07.04.2020)
Get more information
Journal Article
Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size
Pelzer, Kenley, Greenman, Loren, Gidofalvi, Gergely, Mazziotti, David A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.06.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.06.2011)
Get full text
Journal Article
The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors
Shepard, Ron, Gidofalvi, Gergely, Brozell, Scott R
Published in The Journal of chemical physics (14.08.2014)
Published in The Journal of chemical physics (14.08.2014)
Get more information
Journal Article
The evaluation of spin-density matrices within the graphically contracted function method
Gidofalvi, Gergely, Shepard, Ron
Published in International journal of quantum chemistry (01.12.2009)
Published in International journal of quantum chemistry (01.12.2009)
Get full text
Journal Article
Representations of Shavitt Graphs Within the Graphical Unitary Group Approach
Shepard, Ron, Brozell, Scott R., Gidofalvi, Gergely
Published in Journal of computational chemistry (10.10.2019)
Get full text
Published in Journal of computational chemistry (10.10.2019)
Journal Article
Representations of Shavitt Graphs Within the Graphical Unitary Group Approach
Shepard, Ron, Brozell, Scott R., Gidofalvi, Gergely
Published in Journal of computational chemistry (15.01.2020)
Published in Journal of computational chemistry (15.01.2020)
Get full text
Journal Article
Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory
Mullinax, J. Wayne, Maradzike, Elvis, Koulias, Lauren N, Mostafanejad, Mohammad, Epifanovsky, Evgeny, Gidofalvi, Gergely, DePrince, A. Eugene
Published in Journal of chemical theory and computation (12.11.2019)
Published in Journal of chemical theory and computation (12.11.2019)
Get full text
Journal Article
Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation
Mullinax, J. Wayne, Epifanovsky, Evgeny, Gidofalvi, Gergely, DePrince, A. Eugene
Published in Journal of chemical theory and computation (08.01.2019)
Published in Journal of chemical theory and computation (08.01.2019)
Get full text
Journal Article
Wave function analysis with Shavitt graph density in the graphically contracted function method
Gidofalvi, Gergely, Brozell, Scott R., Shepard, Ron
Published in Theoretical chemistry accounts (01.09.2014)
Published in Theoretical chemistry accounts (01.09.2014)
Get full text
Journal Article
Molecule-Optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules
Gidofalvi, Gergely, Mazziotti, David A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.01.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.01.2014)
Get full text
Journal Article