Search Results - "Olson, Ryan M"

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers by Dahlke, Erin E, Olson, Ryan M, Leverentz, Hannah R, Truhlar, Donald G

“…Water hexamers provide a critical testing ground for validating potential energy surface predictions because they contain structural motifs not present in…”
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Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures by Anisimov, Victor M, Bauer, Gregory H, Chadalavada, Kalyana, Olson, Ryan M, Glenski, Joseph W, Kramer, William T. C, Aprà, Edoardo, Kowalski, Karol

“…The coupled cluster singles and doubles (CCSD) algorithm in the NWChem software package has been optimized to alleviate the communication bottleneck. This…”
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A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO) by Fedorov, Dmitri G., Olson, Ryan M., Kitaura, Kazuo, Gordon, Mark S., Koseki, Shiro

“…A two‐level hierarchical scheme, generalized distributed data interface (GDDI), implemented into GAMESS is presented. Parallelization is accomplished first at…”
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Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters? by Olson, Ryan M, Varganov, Sergey, Gordon, Mark S, Metiu, Horia, Chretien, Steeve, Piecuch, Piotr, Kowalski, Karol, Kucharski, Stanislaw A, Musial, Monika

“…Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled…”
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Polarization Effects in Aqueous and Nonaqueous Solutions by Marenich, Aleksandr V, Olson, Ryan M, Chamberlin, Adam C, Cramer, Christopher J, Truhlar, Donald G

“…Polarization effects in aqueous and nonaqueous solutions were analyzed for nine neutral and three charged organic solutes by the SM8 universal implicit…”
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Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges by Marenich, Aleksandr V, Olson, Ryan M, Kelly, Casey P, Cramer, Christopher J, Truhlar, Donald G

“…A new universal continuum solvation model (where “universal” denotes applicable to all solvents), called SM8, is presented. It is an implicit solvation model,…”
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Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives by Dudley, Timothy J., Olson, Ryan M., Schmidt, Michael W., Gordon, Mark S.

“…A parallel algorithm for solving the coupled‐perturbed MCSCF (CPMCSCF) equations and analytic nuclear second derivatives of CASSCF wave functions is presented…”
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A Novel Approach to Parallel Coupled Cluster Calculations:  Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems by Olson, Ryan M, Bentz, Jonathan L, Kendall, Ricky A, Schmidt, Michael W, Gordon, Mark S

“…A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles + doubles with perturbative…”
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Charge Model 4 and Intramolecular Charge Polarization by Olson, Ryan M, Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

“…Partial atomic charges provide the most widely used model for molecular charge polarization, and Charge Model 4 (CM4) is designed to provide partial atomic…”
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Enthalpies of Formation of Gas-Phase N3, N3 -, N5 +, and N5 - from Ab Initio Molecular Orbital Theory, Stability Predictions for N5 +N3 - and N5 +N5 -, and Experimental Evidence for the Instability of N5 +N3 by Dixon, David A, Feller, David, Christe, Karl O, Wilson, William W, Vij, Ashwani, Vij, Vandana, Jenkins, H. Donald Brooke, Olson, Ryan M, Gordon, Mark S

“…Ab initio molecular orbital theory has been used to calculate accurate enthalpies of formation and adiabatic electron affinities or ionization potentials for…”
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Coupled cluster algorithms for networks of shared memory parallel processors by Bentz, Jonathan L., Olson, Ryan M., Gordon, Mark S., Schmidt, Michael W., Kendall, Ricky A.

“…As the popularity of using SMP systems as the building blocks for high performance supercomputers increases, so too increases the need for applications that…”
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Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems by Kowalski, K, Olson, R. M, Krishnamoorthy, S, Tipparaju, V, Aprà, E

“…The unusual photophysical properties of the π-conjugated chromophores make them potential building blocks of various molecular devices. In particular,…”
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Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model by Olson, Ryan M., Schmidt, Michael W., Gordon, Mark S., Rendell, Alistair P.

“…An important advance in cluster computing is the evolution from single processor clusters to multi-processor SMP clusters. Due to the increased complexity in…”
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Reply to a comment: oxygen adsorption on Au clusters by W.T. Wallace, A.J. Leavitt, and R.J. Whetten by Varganov, Sergey A., Olson, Ryan M., Gordon, Mark S., Mills, Greg, Metiu, Horia

“…In response to the comment of Wallace et al., we point out that density functional theory has very serious difficulties in dealing with the oxygen molecule and…”
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Enthalpies of Formation of Gas-Phase N 3 , N 3 - , N 5 + , and N 5 - from Ab Initio Molecular Orbital Theory, Stability Predictions for N 5 + N 3 - and N 5 + N 5 - , and Experimental Evidence for the Instability of N 5 + N 3 by Dixon, David A., Feller, David, Christe, Karl O., Wilson, William W., Vij, Ashwani, Vij, Vandana, Jenkins, H. Donald Brooke, Olson, Ryan M., Gordon, Mark S.

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p53-mediated transcriptional regulation and activation of the actin cytoskeleton regulatory RhoC to LIMK2 signaling pathway promotes cell survival by Croft, Daniel R, Crighton, Diane, Samuel, Michael S, Lourenco, Filipe C, Munro, June, Wood, Jenifer, Bensaad, Karim, Vousden, Karen H, Sansom, Owen J, Ryan, Kevin M, Olson, Michael F

“…The central arbiter of cell fate in response to DNA damage is p53, which regulates the expression of genes involved in cell cycle arrest, survival and…”
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Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin-based systems by Kowalski, Karol, Krishnamoorthy, Sriram, Olson, Ryan M., Tipparaju, Vinod, Aprà, E.

“…The development of reliable tools for excited-state simulations is very important for understanding complex processes in the broad class of light harvesting…”
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Evaluating the Potential of Cray Gemini Interconnect for PGAS Communication Runtime Systems by Vishnu, A., ten Bruggencate, Monika, Olson, R.

“…The Cray Gemini Interconnect has been recently introduced as the next generation network for building scalable multi-petascale supercomputers. The Cray XE6…”
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