High Accuracy Modeling of Frequency Dependent Polarizabilities: Exploring the Cutting Edge Limits of NWChem
EMSL Project ID
26690
Abstract
To demonstrate the value of this new NWChem capability we propose to calculate the frequency dependent and static dipole polarizability for a selected series of very large molecular systems using CCSD and CCSD(T) levels of theory. Each individual calculation will require a significant fraction of the MSCF computer resource, ranging from 700-1400 processors. In addition to scientific insight, these capability class computations will enable us to assess the limits and scaling behavior of these methods on large computing resources. The molecular systems include tetracene, pentacene, hexacene, anthracene, pyrene¸ naphthalene, tri-phenylene, and selected buckyball systems ranging from C20-C50.
Project Details
Start Date
2007-05-18
End Date
2008-10-08
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Aquino FW, N Govind, and J Autschbach. 2011. "Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals." Journal of Chemical Theory and Computation 7(10):3278-3292. doi:10.1021/ct200408j
Berardo E, H Hu, K Kowalski, and MA Zwijnenburg. 2013. "Coupled cluster calculations on TiO2 nanoclusters." Journal of Chemical Physics 139(6):064313-1 to 064313-8.
Hammond JR. 2010. "New Frontiers in Quantum Chemistry Using Supercomputers." Presented by Jeff Hammond (Invited Speaker) at Computation Institute, University of Chicago, IL on June 30, 2010.
Hammond JR, and K Kowalski. 2009. "Parallel Computation of Coupled Cluster Hyperpolarizabilities." Journal of Chemical Physics 130(19):Art. No. 194108.
Hammond JR, K Kowalski, and WA De Jong. 2007. "Dynamic Polarizabilities of Polyaromatic Hydrocarbons Using Coupled-Cluster Linear Response Theory." Journal of Chemical Physics 127:Art. No. 144105. doi:10.1063/1.2772853
Hammond JR, M Valiev, WA De Jong, and K Kowalski. 2007. "Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach." Journal of Physical Chemistry A 111(25):5492-5498. doi:10.1021/jp070553x
Hammond JR, WA De Jong, and K Kowalski. 2008. "Coupled-Cluster Dynamic Polarizabilities Including Triple Excitations." Journal of Chemical Physics 128:224102-1 - 224102-11. doi:10.1063/1.2929840
Jeff R. Hammond, Karol Kowalski and Wibe A. de Jong, poster presented at the NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL, January 2007.
Jeff R. Hammond, poster presented at the American Conference on Theoretical Chemistry, July 2008.
J. R. Hammond and K. Kowalski, poster presented at the American Chemical Society National Meeting, Spring 2008.
J. R. Hammond and K. Kowalski, talk presented at the American Chemical Society National Meeting, Spring 2008.
J. R. Hammond, presentation given at Harvard (Aspuru-Guzik group) May 2009.
J. R. Hammond, seminar given at Oak Ridge National Laboratory, October 2008.
J. R. Hammond, seminar given at the University of Illinois (Urbana-Champaign), August 2008.
J. R. Hammond, thesis defense presentation, May 2009.
J. R. Hammond, University of Chicago Doctoral Thesis (May 2009). "Coupled-cluster response theory: parallel algorithms and novel applications"
J. R. Hammond, W. A. de Jong and K. Kowalski, talk presented at the American Chemical Society National Meeting, Spring 2007.
K. Kowalski, J. R. Hammond, W. A. de Jong and A. J. Sadlej, J. Chem. Phys. 129, 226101 (2008). "Coupled cluster calculations for static and dynamic polarizabilities of C60." DOI:10.1063/1.3028541
Kowalski K, and M Valiev. 2008. "Non-Iterative Corrections to Equation-of-Motion Coupled Cluster Excited State Energies Based on the Reduced Method of Moments of coupled cluster equation." International Journal of Quantum Chemistry 108(12):2178-2190.
Kowalski K, and M Valiev. 2008. "The Application of High-Level Iterative Coupled-Cluster Methods to the Cytosine Molecule." Journal of Physical Chemistry A 112(24):5538-5541.
Kowalski K, JR Hammond, and WA De Jong. 2007. "Linear Response Coupled Cluster Singles and Doubles Approach with Modified Spectral Resolution of the Similarity Transformed Hamiltonian." Journal of Chemical Physics 127(16):164105 (9). doi:10.1063/1.2795708
Refaely-Abramson S, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, R Baer, and L Kronik. 2012. "Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional." Physical Review Letters 109(22):Article No. 226405. doi:10.1103/PhysRevLett.109.226405
Siebert MR, AJ Aquino, WA De Jong, G Granucci, and WL Hase. 2012. "Potential energy surface for C2H4I2+ dissociation including spin-orbit effects." Molecular Physics 110(19-20):2599-2609. doi:10.1080/00268976.2012.725137
Srebro M, N Govind, WA De Jong, and J Autschbach. 2011. "Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark." Journal of Physical Chemistry A 115(40):10930-10949. doi:10.1021/jp2055409
Stein T, J Autschbach, N Govind, L Kronik, and R Baer. 2012. "Curvature and Frontier Orbital Energies in Density Functional Theory." Journal of Physical Chemistry Letters 3(24):3740-3744.
van Dam HJJ, WA De Jong, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, and M Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews: Computational Molecular Science 1(6):888-894. doi:10.1002/wcms.62