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
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
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
Potential energy surface for dissociation including spin–orbit effects
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
NWChem: scalable parallel computational chemistry
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
Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark
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
Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals
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
Coupled cluster calculations for static and dynamic polarizabilities of C60
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
Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian
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
Coupled-cluster dynamic polarizabilities including triple excitations
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
Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory
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
Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach
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