| Year |
Citation |
Score |
| 2016 |
Harrison RJ, Beylkin G, Bischoff FA, Calvin JA, Fann GI, Fosso-Tande J, Galindo D, Hammond JR, Hartman-Baker R, Hill JC, Jia J, Kottmann JS, Yvonne Ou M, Pei J, Ratcliff LE, et al. MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation Siam Journal On Scientific Computing. 38: S123-S142. DOI: 10.1137/15M1026171 |
0.303 |
|
| 2013 |
Reuter MG, Harrison RJ. Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set. The Journal of Chemical Physics. 139: 114104. PMID 24070276 DOI: 10.1063/1.4821176 |
0.31 |
|
| 2012 |
Bischoff FA, Harrison RJ, Valeev EF. Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom. The Journal of Chemical Physics. 137: 104103. PMID 22979846 DOI: 10.1063/1.4747538 |
0.343 |
|
| 2012 |
Pei JC, Fann GI, Harrison RJ, Nazarewicz W, Hill J, Galindo D, Jia J. Coordinate-space Hartree-Fock-Bogoliubov solvers for super fluid fermi systems in large boxes Journal of Physics: Conference Series. 402. DOI: 10.1088/1742-6596/402/1/012035 |
0.354 |
|
| 2009 |
Lee J, Bi Y, Peterson GD, Hinde RJ, Harrison RJ. HASPRNG: Hardware Accelerated Scalable Parallel Random Number Generators Computer Physics Communications. 180: 2574-2581. DOI: 10.1016/J.Cpc.2009.07.002 |
0.332 |
|
| 2009 |
Gothandaraman A, Peterson GD, Warren GL, Hinde RJ, Harrison RJ. A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems Computer Physics Communications. 180: 2563-2573. DOI: 10.1016/J.Cpc.2009.06.027 |
0.355 |
|
| 2008 |
Sekino H, Maeda Y, Yanai T, Harrison RJ. Basis set limit Hartree-Fock and density functional theory response property evaluation by multiresolution multiwavelet basis. The Journal of Chemical Physics. 129: 034111. PMID 18647020 DOI: 10.1063/1.2955730 |
0.349 |
|
| 2008 |
Beste A, Meunier V, Harrison RJ. Electron transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains. The Journal of Chemical Physics. 128: 154713. PMID 18433264 DOI: 10.1063/1.2905219 |
0.301 |
|
| 2008 |
Beste A, Buchanan AC, Britt PF, Hathorn BC, Harrison RJ. Ab initio study of hydrogen abstraction reactions on toluene and tetralin Journal of Molecular Structure: Theochem. 851: 232-241. DOI: 10.1016/J.Theochem.2007.11.015 |
0.304 |
|
| 2007 |
Hirata S, Yanai T, Harrison RJ, Kamiya M, Fan PD. High-order electron-correlation methods with scalar relativistic and spin-orbit corrections. The Journal of Chemical Physics. 126: 024104. PMID 17228940 DOI: 10.1063/1.2423005 |
0.348 |
|
| 2007 |
Beylkin G, Cramer R, Fann G, Harrison RJ. Multiresolution separated representations of singular and weakly singular operators Applied and Computational Harmonic Analysis. 23: 235-253. DOI: 10.1016/J.Acha.2007.01.001 |
0.303 |
|
| 2007 |
Yanai T, Harrison RJ, Nakajima T, Ishikawa Y, Hirao K. New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors International Journal of Quantum Chemistry. 107: 1382-1389. DOI: 10.1002/Qua.21266 |
0.363 |
|
| 2006 |
Gan Z, Grant DJ, Harrison RJ, Dixon DA. The lowest energy states of the group-IIIA-group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations. The Journal of Chemical Physics. 125: 124311. PMID 17014178 DOI: 10.1063/1.2335446 |
0.309 |
|
| 2006 |
Beste A, Harrison RJ, Yanai T. Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies. The Journal of Chemical Physics. 125: 074101. PMID 16942316 DOI: 10.1063/1.2244559 |
0.343 |
|
| 2006 |
Auer AA, Baumgartner G, Bernholdt DE, Bibireata A, Choppella V, Cociorva D, Gao X, Harrison R, Krishnamoorthy S, Krishnan S, Lam CC, Lu Q, Nooijen M, Pitzer R, Ramanujam J, et al. Automatic code generation for many-body electronic structure methods: The tensor contraction engine Molecular Physics. 104: 211-228. DOI: 10.1080/00268970500275780 |
0.331 |
|
| 2005 |
Yanai T, Harrison RJ, Handy NC. Multiresolution quantum chemistry in multiwavelet bases: Time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations Molecular Physics. 103: 413-424. DOI: 10.1080/00268970412331319236 |
0.365 |
|
| 2004 |
Harrison RJ, Fann GI, Yanai T, Gan Z, Beylkin G. Multiresolution quantum chemistry: basic theory and initial applications. The Journal of Chemical Physics. 121: 11587-98. PMID 15634124 DOI: 10.1063/1.1791051 |
0.372 |
|
| 2004 |
Yanai T, Fann GI, Gan Z, Harrison RJ, Beylkin G. Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange. The Journal of Chemical Physics. 121: 6680-8. PMID 15473723 DOI: 10.1063/1.1790931 |
0.381 |
|
| 2004 |
Yanai T, Fann GI, Gan Z, Harrison RJ, Beylkin G. Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory. The Journal of Chemical Physics. 121: 2866-76. PMID 15291596 DOI: 10.1063/1.1768161 |
0.361 |
|
| 2004 |
Fann G, Beylkin G, Harrison RJ, Jordan KE. Singular operators in multiwavelet bases Ibm Journal of Research and Development. 48: 161-171. DOI: 10.1147/Rd.482.0161 |
0.33 |
|
| 2002 |
Dunning TH, Harrison RJ, Feller D, Xantheas SS. Promise and challenge of high-performance computing, with examples from molecular modelling. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 360: 1079-105. PMID 12804267 DOI: 10.1098/Rsta.2002.0984 |
0.327 |
|
| 2002 |
de Jong W, Harrison R, Nichols J, Dixon D. Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 318-318. DOI: 10.1007/S00214-002-0328-Z |
0.349 |
|
| 2001 |
de Jong WA, Harrison RJ, Dixon DA. Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets The Journal of Chemical Physics. 114: 48. DOI: 10.1063/1.1329891 |
0.359 |
|
| 2000 |
Kendall RA, Aprà E, Bernholdt DE, Bylaska EJ, Dupuis M, Fann GI, Harrison RJ, Ju J, Nichols JA, Nieplocha J, Straatsma TP, Windus TL, Wong AT. High performance computational chemistry: an overview of NWChem a distributed parallel application Computer Physics Communications. 128: 260-283. DOI: 10.1016/S0010-4655(00)00065-5 |
0.333 |
|
| 1998 |
Bernholdt DE, Harrison RJ. Fitting basis sets for the RI-MP2 approximate second-order many-body perturbation theory method The Journal of Chemical Physics. 109: 1593-1600. DOI: 10.1063/1.476732 |
0.362 |
|
| 1997 |
Fr�chtl HA, Kendall RA, Harrison RJ, Dyall KG. An implementation of RI-SCF on parallel computers International Journal of Quantum Chemistry. 64: 63-69. DOI: 10.1002/(Sici)1097-461X(1997)64:1<63::Aid-Qua7>3.0.Co;2-# |
0.386 |
|
| 1997 |
Dachsel H, Lischka H, Shepard R, Nieplocha J, Harrison RJ. A massively parallel multireference configuration interaction program: The parallel COLUMBUS program Journal of Computational Chemistry. 18: 430-448. DOI: 10.1002/(Sici)1096-987X(199702)18:3<430::Aid-Jcc12>3.0.Co;2-M |
0.342 |
|
| 1996 |
Bernholdt DE, Harrison RJ. Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers Chemical Physics Letters. 250: 477-484. DOI: 10.1016/0009-2614(96)00054-1 |
0.402 |
|
| 1996 |
Wong AT, Harrison RJ, Rendell AP. Parallel direct four-index transformations Theoretica Chimica Acta. 93: 317-331. DOI: 10.1007/Bf01129213 |
0.344 |
|
| 1996 |
Nieplocha J, Harrison R, Littlefield R. Global arrays: A nonuniform memory access programming model for high-performance computers The Journal of Supercomputing. 10. DOI: 10.1007/Bf00130708 |
0.304 |
|
| 1996 |
Harrison RJ, Guest MF, Kendall RA, Bernholdt DE, Wong AT, Stave M, Anchell JL, Hess AC, Littlefield RJ, Fann GL, Nieplocha J, Thomas GS, Elwood D, Tilson JL, Shepard RL, et al. Toward high-performance computational chemistry: II. A scalable self-consistent field program Journal of Computational Chemistry. 17: 124-132. DOI: 10.1002/(Sici)1096-987X(19960115)17:1<124::Aid-Jcc10>3.0.Co;2-N |
0.351 |
|
| 1996 |
Foster IT, Tilson JL, Wagner AF, Shepard RL, Harrison RJ, Kendall RA, Littlefield RJ. Toward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms Journal of Computational Chemistry. 17: 109-123. DOI: 10.1002/(Sici)1096-987X(19960115)17:1<109::Aid-Jcc9>3.0.Co;2-V |
0.312 |
|
| 1995 |
Bernholdt DE, Harrison RJ. Orbital‐invariant second‐order many‐body perturbation theory on parallel computers: An approach for large molecules The Journal of Chemical Physics. 102: 9582-9589. DOI: 10.1063/1.468774 |
0.405 |
|
| 1995 |
Bernholdt DE, Apr� E, Fr�chtl HA, Guest MF, Harrison RJ, Kendall RA, Kutteh RA, Long X, Nicholas JB, Nichols JA, Taylor HL, Wong AT, Fann GI, Littlefield RJ, Nieplocha J. Parallel computational chemistry made easier: The development of NWChem International Journal of Quantum Chemistry. 56: 475-483. DOI: 10.1002/Qua.560560851 |
0.331 |
|
| 1995 |
Wong AT, Harrison RJ. Approaches to large-scale parallel self-consistent field calculations Journal of Computational Chemistry. 16: 1291-1300. DOI: 10.1002/Jcc.540161010 |
0.358 |
|
| 1994 |
Harrison RJ, Shepard R. AB Initio Molecular Electronic Structure on Parallel Computers Annual Review of Physical Chemistry. 45: 623-658. DOI: 10.1146/Annurev.Pc.45.100194.003203 |
0.345 |
|
| 1992 |
Kendall RA, Dunning TH, Harrison RJ. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions The Journal of Chemical Physics. 96: 6796-6806. DOI: 10.1063/1.462569 |
0.34 |
|
| 1992 |
Nicholas JB, Winans RE, Harrison RJ, Iton LE, Curtiss LA, Hopfinger AJ. Ab initio molecular orbital study of the effects of basis set size on the calculated structure and acidity of hydroxyl groups in framework molecular sieves The Journal of Physical Chemistry. 96: 10247-10257. DOI: 10.1021/J100204A029 |
0.317 |
|
| 1991 |
Koch H, Harrison RJ. Analytical calculation of full configuration interaction response properties: Application to Be The Journal of Chemical Physics. 95: 7479-7485. DOI: 10.1063/1.461373 |
0.338 |
|
| 1991 |
Harrison RJ. Approximating full configuration interaction with selected configuration interaction and perturbation theory The Journal of Chemical Physics. 94: 5021-5031. DOI: 10.1063/1.460537 |
0.332 |
|
| 1986 |
Fitzgerald G, Harrison RJ, Bartlett RJ. Analytic energy gradients for general coupled‐cluster methods and fourth‐order many‐body perturbation theory The Journal of Chemical Physics. 85: 5143-5150. DOI: 10.1063/1.451823 |
0.334 |
|
| 1986 |
Magers DH, Harrison RJ, Bartlett RJ. Isomers and excitation energies of C4 The Journal of Chemical Physics. 84: 3284-3290. DOI: 10.1063/1.450259 |
0.32 |
|
| 1983 |
Harrison RJ, Handy NC. Full CI results for Be2 and (H2)2 in large basis sets Chemical Physics Letters. 98: 97-101. DOI: 10.1016/0009-2614(83)87105-X |
0.324 |
|
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