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
Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene
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
Fluorescence of PRODAN in water: A computational QM/MM MD study
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
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
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
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism
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
Massively parallel implementation of the multireference Brillouin–Wigner CCSD method
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