SMU :: 2018-present

J.Z. Gong, D.A. Matthews, P.B. Changala, J.F. Stanton, “Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results” J. Chem. Phys. 149, 114102 (2018). doi:10.1063/1.5040360

A. Tajti, J.F. Stanton, D.A. Matthews, P.G. Szalay, "Accuracy of Coupled Cluster Excited State Potential Energy Surfaces" J. Chem. Theory Comput. 14, 5859 (2018). doi:10.1021/acs.jctc.8b00681

J. Huang, D.A. Matthews, R.A. van de Geijn, “Strassen’s algorithm for tensor contraction” SIAM J. Sci. Comput. 40, C305 (2018). doi:10.1137/17M1135578

P. Springer, D.A. Matthews, P. Bientinesi, “Spin summations: A high-performance perspective” ACM Trans. Math. Softw. 45, 10 (2019). doi:10.1145/3301319

W.J. Morgan, D.A Matthews, M. Ringholm, J. Agarwal, J.Z. Gong, K. Ruud, W.D. Allen, J.F. Stanton, H.F. Schaefer III, "Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde" J. Chem. Theory Comput. 14, 1333 (2018). doi:10.1021/acs.jctc.7b01138

D.A. Matthews, “High-performance tensor contraction without Transposition” SIAM J. Sci. Comput. 40, C1 (2018). doi:10.1137/16M108968X

J. Huang, L. Rice, D.A. Matthews, R.A. van de Geijn, “Generating families of practical fast matrix multiplication algorithms” in 2017 IEEE 31st International Symposium on Parallel Distributed Processing (IPDPS) (2017), pp. 656-667. doi:10.1109/IPDPS.2017.56

J.J. Eriksen, K. Kristensen, D.A. Matthews, P. Jørgensen, J. Olsen, “Convergence of coupled cluster perturbation theory” J. Chem. Phys. 145, 224104 (2016). doi:10.1063/1.4971294

D.A. Matthews, J.F. Stanton, “A new approach to approximate equation-of-motion coupled cluster with triple excitations” J. Chem. Phys. 145, 124102 (2016). doi:10.1063/1.4962910

J.J. Eriksen, D.A. Matthews, P. Jørgensen, J. Gauss, “Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions” J. Chem. Phys. 144, 194103 (2016). doi:10.1063/1.4948781

J.J. Eriksen, D.A. Matthews, P. Jørgensen, J. Gauss, “Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions” J. Chem. Phys. 144, 194102 (2016). doi:10.1063/1.4948780

J.H. Baraban, D.A. Matthews, J.F. Stanton, “Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height” J Chem. Phys. 144, 111102 (2016). doi:10.1063/1.4943865

K. Kristensen, J.J. Eriksen, D.A. Matthews, J. Olsen, P. Jørgensen, “A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation” J. Chem. Phys. 144, 064103 (2016). doi:10.1063/1.4941605

J. McClain, J. Lischner, T. Watson, D.A. Matthews, E. Ronca, S.G. Louie, T.C. Berkelbach, G. K.-L. Chan, “Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations” Phys. Rev. B 93, 235139 (2016). doi:10.1103/PhysRevB.93.235139

D.A. Matthews, J.F. Stanton, “Accelerating the convergence of higher-order coupled cluster methods” J. Chem. Phys. 143, 204103 (2015). doi:10.1063/1.4936241

J.J. Eriksen, D.A. Matthews, P. Jørgensen, J. Gauss, “Communication: The performance of non-iterative coupled cluster quadruples models” J. Chem. Phys. 143, 041101 (2015). doi:10.1063/1.4927247

M.C. Thompson, J.H. Baraban, D.A. Matthews, J.F. Stanton, J.M. Weber, “Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions” J. Chem. Phys. 142, 234304 (2015). doi:10.1063/1.4922609

T.L. Nguyen, H. Lee, D.A. Matthews, M.C. McCarthy, J.F. Stanton, “Stabilization of the simplest Criegee intermediate from the reaction between ozone and ethylene: A high-level quantum chemical and kinetic analysis of ozonolysis” J. Phys. Chem. A 119, 5524 (2015). doi:10.1021/acs.jpca.5b02088

D.A. Matthews, J.F. Stanton, “Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations” J. Chem. Phys. 142, 064108 (2015). doi:10.1063/1.4907278

J. Yang, W. Hu, D. Usvyat, D.A. Matthews, M. Schütz, G. K-L. Chan, “Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy” Science 345, 640 (2014). doi:10.1126/science.1254419

E. Solomonik, D.A. Matthews, J.R. Hammond, J.F. Stanton, J. Demmel, “A massively parallel tensor contraction framework for coupled-cluster computations” J. Par. Dist. Comp. 74, 3176 (2014). doi:10.1016/j.jpdc.2014.06.002

D.A. Matthews, J. Gauss, and J.F. Stanton, “Revisitation of non-orthogonal spin adaptation in coupled cluster theory” J. Chem. Theory Comput. 9, 2567 (2013). doi:10.1021/ct301024v

E. Solomonik, D.A. Matthews, J.R. Hammond, J.F Stanton, J. Demmel, “Cyclops tensor framework: Reducing communication and eliminating load imbalance in massively parallel contractions” in 2013 IEEE 27th International Symposium on Parallel Distributed Processing (IPDPS) (2013), pp. 813–824. doi:10.1109/IPDPS.2013.112

D.A. Matthews, J.F. Stanton, “Quantitative analysis of Fermi resonances by harmonic derivatives of perturbation theory corrections” Mol. Phys. 107, 213 (2009). doi:10.1080/00268970902769463

J.F. Stanton, B.A. Flowers, D.A. Matthews, A.F. Ware, G.B. Ellison, “Gas-phase infrared spectrum of methyl nitrate” J. Mol. Spect. 251, 384 (2008). doi:10.1016/j.jms.2008.03.026

H.G. Kjaergaard, A.L. Garden, G.M. Chaban, R.B. Gerber, D.A. Matthews, J.F. Stanton, “Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches” J. Phys. Chem. A 112, 4324 (2008). doi:10.1021/jp710066f

D.A. Matthews, J. Vázquez, J.F. Stanton, “Calculated stretching overtone levels and Darling-Dennison resonances in water: a triumph of simple theoretical approaches” Mol. Phys. 105, 2659 (2007). doi:10.1080/00268970701618424




























UT Austin :: 2007-2018





J.P. Carbone, L. Cheng, R.H. Myhre, D.A. Matthews, H. Koch, S. Coriani, "An analysis of the performance of coupled cluster methods for core excitations and core ionizations using standard basis sets" in Advances in Quantum Chemistry, in press. arxiv:1908.03635

J. Liu, D.A. Matthews, S. Coriani, L. Cheng, "Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods" J. Chem. Theory Comput. 15, 1642 (2019). doi:10.1021/acs.jctc.8b01160

D.A. Matthews, "On extending and optimising the direct product decomposition" Mol. Phys. 117, 1325 (2019). doi:10.1080/00268976.2018.1543903

D.A. Matthews, J.F. Stanton, "Diagrams in coupled-cluster theory: Algebraic derivation of a new diagrammatic method for closed shells" in Mathematical Physics in Theoretical Chemistry, Eds. S.M. Blinder and J.E. House (Elsevier, Oxford, 2019), pp. 327-375. doi:10.1016/B978-0-12-813651-5.00010-3