Development, validation, and applications of parallel implementations of multireference coupled cluster theories
EMSL Project ID
44892
Abstract
In this project we are requesting copious amounts of computer time to develop, test, and apply a new generation of highly scalable multireference coupled cluster (MRCC) codes for high-precision electronic structure calculations. These tools will enable us to achieve unprecedented levels of accuracy and provide benchmark results for systems composed of about one hundred correlated electrons and several hundred basis functions. We are planning to use multireference methods in studies of new generations of selective catalysts and the chemistry of light harvesting systems, where the reaction mechanisms involve species which require multireference level descriptions. The newly developed capabilities will be available in a new NWCHEM release.
Project Details
Start Date
2011-06-17
End Date
2012-06-17
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Bhaskaran Nair K, J Brabec, E Apra, HJJ van Dam, J Pittner, and K Kowalski. 2012. "Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism." Journal of Chemical Physics 137(9):094112-1 to 094112-12. doi:10.1063/1.4747698
Brabec J, HJJ van Dam, J Pittner, and K Kowalski. 2012. "Universal state-selective corrections to multireference coupled-cluster theories with single and double excitations." Journal of Chemical Physics 136(12):NIL_55-NIL_66.
Brabec J, J Pittner, HJJ van Dam, E Apra, and K Kowalski. 2012. "Parallel implementation of multireference coupled-cluster theories based on the reference-level parallelism." Journal of Chemical Theory and Computation 8(2):487-497.
Brabec J, K Bhaskaran Nair, K Kowalski, J Pittner, and HJJ van Dam. 2012. "Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthenes, and polycarbenes." Chemical Physics Letters 542:128-133.
Brabec J, K Bhaskaran Nair, N Govind, J Pittner, and K Kowalski. 2012. "Communication: Application of state-specific multireference coupled cluster methods to core-level excitations." Journal of Chemical Physics 137(17):Article No.171101. doi:10.1063/1.4764355
Brabec J, S Krishnamoorthy, HJJ van Dam, K Kowalski, and J Pittner. 2011. "Massively parallel implementation of the multi-reference Brillouin-Wigner CCSD method." Chemical Physics Letters 514(4-6):347-351. doi:10.1016/j.cplett.2011.08.016
Hu H, K Bhaskaran-Nair, E Apra, N Govind, and K Kowalski. 2014. "Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of beta-carotene." Journal of Physical Chemistry A. doi:10.1021/jp5021214
Pederzoli M, L Sobek, J Brabec, K Kowalski, L Cwiklik, and J Pittner. 2014. "Fluorescence of PRODAN in Water: a Computational QM/MM MD Study." Chemical Physics Letters 597:57-62. doi:10.1016/j.cplett.2014.02.031
Pederzoli M, L Sobek, J Brabec, K Kowalski, L Cwiklik, and J Pittner. 2014. "Fluorescence of PRODAN in Water: a Computational QM/MM MD Study." Journal of Physical Chemistry B 597:57-62. doi:10.1016/j.cplett.2014.02.031