Coupled-cluster techniques for computational chemistry: The CFOUR program package DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ...
The Journal of Chemical Physics 152 (21), 214108, 2020
561 2020 Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy J Yang, W Hu, D Usvyat, D Matthews, M Schütz, GKL Chan
Science 345 (6197), 640-643, 2014
291 2014 A massively parallel tensor contraction framework for coupled-cluster computations E Solomonik, D Matthews, JR Hammond, JF Stanton, J Demmel
Journal of Parallel and Distributed Computing 74 (12), 3176-3190, 2014
239 2014 Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches HG Kjaergaard, AL Garden, GM Chaban, RB Gerber, DA Matthews, ...
The Journal of Physical Chemistry A 112 (18), 4324-4335, 2008
208 2008 Cyclops tensor framework: Reducing communication and eliminating load imbalance in massively parallel contractions E Solomonik, D Matthews, J Hammond, J Demmel
2013 IEEE 27th International Symposium on Parallel and Distributed …, 2013
157 2013 High-Performance Tensor Contraction without Transposition DA Matthews
SIAM Journal on Scientific Computing 40 (1), C1-C24, 2018
117 2018 Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the J McClain, J Lischner, T Watson, DA Matthews, E Ronca, SG Louie, ...
Physical Review B 93 (23), 235139, 2016
107 2016 A new approach to approximate equation-of-motion coupled cluster with triple excitations DA Matthews, JF Stanton
The Journal of Chemical Physics 145 (12), 124102, 2016
104 2016 Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis TL Nguyen, H Lee, DA Matthews, MC McCarthy, JF Stanton
The Journal of Physical Chemistry A 119 (22), 5524-5533, 2015
95 2015 Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations DA Matthews, JF Stanton
The Journal of chemical physics 142 (6), 064108, 2015
90 2015 Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods J Liu, D Matthews, S Coriani, L Cheng
Journal of chemical theory and computation 15 (3), 1642-1651, 2019
86 2019 Calculated stretching overtone levels and Darling–Dennison resonances in water: a triumph of simple theoretical approaches DA Matthews, J Vázquez, JF Stanton
Molecular Physics 105 (19-22), 2659-2666, 2007
74 2007 Quantitative analysis of Fermi resonances by harmonic derivatives of perturbation theory corrections DA Matthews, JF Stanton
Molecular Physics 107 (3), 213-222, 2009
57 2009 EOM-CC methods with approximate triple excitations applied to core excitation and ionisation energies DA Matthews
Molecular Physics 118 (21-22), e1771448, 2020
53 2020 Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results JZ Gong, DA Matthews, PB Changala, JF Stanton
The Journal of chemical physics 149 (11), 114102, 2018
52 2018 Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde WJ Morgan, DA Matthews, M Ringholm, J Agarwal, JZ Gong, K Ruud, ...
Journal of chemical theory and computation 14 (3), 1333-1350, 2018
52 2018 Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine ): Automation and interoperability among computational … DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of Chemical Physics 155 (20), 204801, 2021
43 2021 An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets JP Carbone, L Cheng, RH Myhre, D Matthews, H Koch, S Coriani
Advances in Quantum Chemistry 79, 241-261, 2019
40 2019 Generating families of practical fast matrix multiplication algorithms J Huang, L Rice, DA Matthews, RA van de Geijn
2017 IEEE International Parallel and Distributed Processing Symposium (IPDPS …, 2017
40 2017 Accuracy of coupled cluster excited state potential energy surfaces A Tajti, JF Stanton, DA Matthews, PG Szalay
Journal of chemical theory and computation 14 (11), 5859-5869, 2018
34 2018 
Cheng LanJohns Hopkins UniversityOverená e-mailová adresa na: jhu.edu