Karol Kowalski

Karol Kowalski
Staff Member Title: 
Technical Lead and Senior Research Scientist
Phone: 
(509) 371-6464
Contact Email: 
karol.kowalski@pnnl.gov
Overview: 

Dr. Kowalski leads development of the parallel implementations of high-accuracy CC methodologies in NWChem, using the capabilities of Tensor Contraction Engine developed at PNNL. Developed coupled cluster codes that can scale across hundreds of thousands of processors and be effectively used in conjunction with multi-scale/multi-physics approaches.

He has published 140 peer-reviewed journal articles related to fundamental work on the renormalized coupled cluster (CC) methods and method of moments of CC equations, equation-of-motion CC formalism for excited electronic states, linear response CC theory for calculating molecular properties, and multi-reference CC methods for strongly correlated systems. He developed methods that have been applied to describe a wide spectrum of many-body systems ranging from nuclei and molecules, to the systems being at the cross-road between molecular- and nano-science. 

Details: 

Capability Lead, MSC Software, 2013-present.Chief Scientist, EMSL, 2011-present. Develops new iterative/noniterative CC approaches for the ground and excited states. CC formalism and many-body perturbation theory. Equation-of-motion CC methods for excited states. Implementation of CC formalisms on hybrid computer architectures (Intel MIC/GPU).

Senior Research Scientist IV, EMSL, 2006-2011. Develops highly correlated ab-initio theories and their peta-scale implementations including multi-reference CC methods for strongly correlated molecular systems and linear response CC theory. High-level simulations of excited-state processes in light harvesting systems. Simulations of surface localized states in materials. Accurate linear response calculations of molecular properties of nano-systems and push-pull chromophores.

Senior Research Scientist III, EMSL, 2004-2006. Develops parallel implementations of CC methods.

Education: 

1999             Ph.D., Theoretical Physics, Nicolas Copernicus University, Poland

1991             M.S., Theoretical Physics, Nicolas Copernicus University, Poland

Dr. Kowalski received his Ph.D. from Nicolaus Copernicus University in theoretical physics (Advisor: Prof. K. Jankowski). He was a postdoctoral fellow and research assistant professor in Dr. Piecuch's group at Michigan State University.

Awards & Honors: 
  • IBM-Lowdin Award, University of Florida (2000)
  • Award of the Minister of National Education of Poland (2000)
Research Interests: 

Coupled-cluster formalism and many-body perturbation theory Equation-of-motion coupled-cluster methods for excited states

Capabilities: 
Molecular Science Computing
Key Research Areas: 
NWChem

Publications

2016

  • H Hu, YF Zhao, JR Hammond, EJ Bylaska, E Apra, HJJ van Dam, J Li, N Govind, K Kowalski. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644235-242. 10.1016/j.cplett.2015.11.049
  • X Ma, RW Hall, F Loffler, K Kowalski, K Bhaskaran-Nair, M Jarrell, J Moreno. 2016. "Sign learning kink-based (SiLK) quantum Monte Carlo for molecular systems." Journal of Chemical Physics 144(1)Article No. 014101. 10.1063/1.4939145
  • K Bhaskaran-Nair, K Kowalski, WA Shelton. 2016. "Coupled Cluster Green function: model involving single and double excitations." Journal of Chemical Physics 144(14)144101. 10.1063/1.4944960

2015

  • E Apra, K Kowalski, JR Hammond, M Klemm. 2015. "NWChem: Quantum Chemistry Simulations at Scale."
  • B Moore, H Sun, N Govind, K Kowalski, J Autschbach. 2015. "Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited." Journal of Chemical Theory and Computation 11(7)3305-3320. 10.1021/acs.jctc.5b00335
  • S Banik, L Ravichandran, J Brabec, I Hubac, K Kowalski, J Pittner. 2015. "Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory." Journal of Chemical Physics 142(15)Article No. 114106. 10.1063/1.4914311
  • K Bhaskaran-Nair, K Kowalski, M Jarrell, J Moreno, WA Shelton. 2015. "Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes." Chemical Physics Letters 641146-152. 10.1016/j.cplett.2015.10.071
  • K Bhaskaran-Nair, M Valiev, S Deng, WA Shelton, K Kowalski, XB Wang. 2015. "Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations." Journal of Chemical Physics 143(22)Article No. 224301 .

2014

  • V Anisimov, GH Bauer, K Chadalavada, RM Olson, JW Glenski, WT Kramer, E Apra, K Kowalski. 2014. "Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures." Journal of Chemical Theory and Computation 10(10)4307-4316. 10.1021/ct500404c
  • H Hu, K Bhaskaran-Nair, E Apra, N Govind, K Kowalski. 2014. "Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene." Journal of Physical Chemistry A 118(39)9087-9093. 10.1021/jp5021214
  • E Apra, M Klemm, K Kowalski. 2014. "Efficient Implementation of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor." 10.1109/SC.2014.60
  • M Pederzoli, L Sobek, J Brabec, K Kowalski, L Cwiklik, J Pittner. 2014. "Fluorescence of PRODAN in Water: a Computational QM/MM MD Study." Chemical Physics Letters 59757-62. 10.1016/j.cplett.2014.02.031
  • E Berardo, H Hu, SA Shevlin, SM Woodley, K Kowalski, MA Zwijnenburg. 2014. "Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description." Journal of Chemical Theory and Computation 10(3)1189-1199. 10.1021/ct4010273
  • K Bhaskaran-Nair, K Kowalski, J Moreno, M Jarrell, WA Shelton. 2014. "Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70." Journal of Chemical Physics 141(7)Article No. 074304. 10.1063/1.4891934
  • K Kowalski, K Bhaskaran-Nair, WA Shelton. 2014. "Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians." Journal of Chemical Physics 141(9)Article No. 094102. 10.1063/1.4893527
  • E Berardo, H Hu, HJJ van Dam, SA Shevlin, SM Woodley, K Kowalski, MA Zwijnenburg. 2014. "Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT." Journal of Chemical Theory and Computation 10(12)5538-5548. 10.1021/ct500787x

2013

  • K Bhaskaran-Nair, W Ma, S Krishnamoorthy, O Villa, HJJ van Dam, E Apra, K Kowalski. 2013. "Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems." Journal of Chemical Theory and Computation 9(4)1949-1957.
  • P Tecmer, N Govind, K Kowalski, WA De Jong, L Visscher. 2013. "Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes." Journal of Chemical Physics 139(3)Article No. 034301. 10.1063/1.4812360
  • W Ma, S Krishnamoorthy, O Villa, K Kowalski, G Agrawal. 2013. "Optimizing Tensor Contraction Expressions for Hybrid CPU-GPU Execution." Cluster Computing 16(1)131-155. 10.1007/s10586-011-0179-2
  • K Bhaskaran-Nair, K Kowalski. 2013. "Bridging single and multireference coupled cluster theories with universal state selective formalism." Journal of Chemical Physics 138(20)Article No. 204114. 10.1063/1.4806768
  • E Berardo, H Hu, K Kowalski, MA Zwijnenburg. 2013. "Coupled cluster calculations on TiO2 nanoclusters." Journal of Chemical Physics 139(6)Article No. 064313. 10.1063/1.4817536
  • H Hu, K Kowalski. 2013. "Excitation energies with cost-reduced variant of the active-space EOMCCSDT method: the EOMCCSDt-(3) over-bar approach." Journal of Chemical Theory and Computation 9(11)4761-4768. 10.1021/ct400501z

2012

  • J Brabec, J Pittner, HJJ van Dam, E Apra, 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.
  • K Bhaskaran-Nair, J Brabec, E Apra, HJJ van Dam, J Pittner, 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. 10.1063/1.4747698
  • G Hou, H Wen, KA Lopata, W Zheng, K Kowalski, N Govind, XB Wang, SS Xantheas. 2012. "A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues." Angewandte Chemie International Edition 51(26)6356-6360. 10.1002/anie.201201959
  • J Brabec, K Bhaskaran-Nair, N Govind, J Pittner, 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. 10.1063/1.4764355
  • J Brabec, HJJ van Dam, J Pittner, K Kowalski. 2012. "Universal state-selective corrections to multireference coupled-cluster theories with single and double excitations." Journal of Chemical Physics 136(12)Article No. 124102. 10.1063/1.3692969
  • J Brabec, K Bhaskaran-Nair, K Kowalski, J Pittner, HJJ van Dam. 2012. "Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes." Chemical Physics Letters 542128-133. 10.1016/j.cplett.2012.05.064
  • K Bhaskaran-Nair, K Kowalski. 2012. "Note: Excited State Studies of Ozone using State-Specific Multireference Coupled Cluster Methods." Journal of Chemical Physics 137(21)Article No. 216101. 10.1063/1.4769775

2011

  • N Govind, KA Lopata, RJ Rousseau, A Andersen, K Kowalski. 2011. "Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations." The Journal of Physical Chemistry Letters 2(21)2696-2701. 10.1021/jz201118r
  • K Kowalski, RM Olson, S Krishnamoorthy, V Tipparaju, E Apra. 2011. "Role of Many-Body Effects in Describing Low-Lying Excited States of pi-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems." Journal of Chemical Theory and Computation 7(7)2200-2208. 10.1021/ct200217y
  • K Kowalski, S Krishnamoorthy, RM Olson, V Tipparaju, E Apra. 2011. "Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin based systems." 10.1145/2063384.2063481
  • CT Campbell, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, C Plata. 2011. "EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop."
  • N Govind, EJ Bylaska, WA De Jong, K Kowalski, TP Straatsma, M Valiev, HJJ van Dam. 2011. "NWChem."
  • HJJ van Dam, WA De Jong, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, M Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews: Computational Molecular Science 1(6)888-894. 10.1002/wcms.62
  • N Ali, S Krishnamoorthy, N Govind, K Kowalski, P Sadayappan. 2011. "Application-Specific Fault Tolerance via Data Access Characterization." 10.1007/978-3-642-23397-5
  • KA Lopata, R Reslan, MI Kowalska, D Neuhauser, N Govind, K Kowalski. 2011. "Excited-state studies of polyacenes: A comparative picture using EOMCCSD, CR-EOMCCSD(T), range-separated (LR/RT)-TDDFT, TD-PM3 and TD-ZINDO." Journal of Chemical Theory and Computation 7(11)3686-3693.
  • W Ma, S Krishnamoorthy, O Villa, K Kowalski. 2011. "GPU-based implementations of the noniterative regularized-CCSD(T) corrections: applications to strongly correlated systems." Journal of Chemical Theory and Computation 7(5)1316-1328. 10.1021/ct1007247
  • J Brabec, S Krishnamoorthy, HJJ van Dam, K Kowalski, J Pittner. 2011. "Massively parallel implementation of the multi-reference Brillouin-Wigner CCSD method." Chemical Physics Letters 514(4-6)347-351. 10.1016/j.cplett.2011.08.016

2010

  • N Govind, RJ Rousseau, A Andersen, K Kowalski. 2010. "Visible-Light Photoresponse of Nitrogen-Doped TiO2: Excited State Studies using Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." 10.1557/PROC-1263-Y04-06
  • M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ van Dam, D Wang, J Nieplocha, E Apra, TL Windus, WA De Jong. 2010. "NWChem: a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations." Computer Physics Communications 181(9)1477-1489. 10.1016/j.cpc.2010.04.018
  • WA De Jong, EJ Bylaska, N Govind, CL Janssen, K Kowalski, T Muller, I Nielsen, HJJ van Dam, VV Veryazov, R Lindh. 2010. "Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry." Physical Chemistry Chemical Physics. PCCP 12(26)6896-6920.
  • KR Glaesemann, N Govind, S Krishnamoorthy, K Kowalski. 2010. "EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule ." Journal of Physical Chemistry A 114(33)8764-8771. 10.1021/jp101761d
  • K Kowalski, S Krishnamoorthy, O Villa, JR Hammond, N Govind. 2010. "Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer ." Journal of Chemical Physics 132(15)Article Number: 154103.
  • XB Wang, K Kowalski, LS Wang, SS Xantheas. 2010. "Stepwise hydration of the cyanide anion: A temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n(n=2-5)." Journal of Chemical Physics 132(12)124306/1-10. 10.1063/1.3360306
  • W Ma, S Krishnamoorthy, O Villa, K Kowalski. 2010. "Acceleration of Streamed Tensor Contraction Expressions on GPGPU-based Clusters." 10.1109/CLUSTER.2010.26

2009

  • N Govind, PV Sushko, WP Hess, M Valiev, K Kowalski. 2009. "Excitons in Potassium Bromide: A Study using Embedded Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." Chemical Physics Letters 470(4-6)353-357. 10.1016/j.cplett.2009.01.073
  • N Govind, M Valiev, L Jensen, K Kowalski. 2009. "Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory." Journal of Physical Chemistry A 113(21)6041-6043. 10.1021/jp902118k
  • JR Hammond, N Govind, K Kowalski, J Autschbach, SS Xantheas. 2009. "Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals." Journal of Chemical Physics 131(21)Article Number:214103.
  • K Kowalski, PD Fan. 2009. "Generating Functionals Based Formulation of the Method of Moments of Coupled Cluster Equations." Journal of Chemical Physics 130(8)Art No. 084112.
  • JR Hammond, K Kowalski. 2009. "Parallel Computation of Coupled Cluster Hyperpolarizabilities." Journal of Chemical Physics 130(19)Art. No. 194108.
  • XB Wang, JC Werhahn, LS Wang, K Kowalski, A Laubereau, SS Xantheas. 2009. "Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN-(H2O) cluster." Journal of Physical Chemistry A 113(35)9579-9584.
  • K Kowalski, M Valiev. 2009. "Extensive regularization of the coupled cluster methods based on the generating functional formalism: application to gas-phase benchmarks and to the S(N)2 reaction of CHCl3 and OH- in water." Journal of Chemical Physics 131(23)Article Number 234107.

2008

  • K Kowalski, M Valiev. 2008. "NonIterative 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. 10.1002/qua.21741
  • K Kowalski, 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.
  • PD Fan, M Valiev, K Kowalski. 2008. "Large-Scale Parallel Calculations with Combined Coupled Cluster and Molecular Mechanics Formalism: Excitation Energies of Zinc-porphyrin in Aqueous Solution." Chemical Physics Letters 458(1-3)205-209.
  • JR Hammond, WA De Jong, K Kowalski. 2008. "Coupled-Cluster Dynamic Polarizabilities Including Triple Excitations." Journal of Chemical Physics 128224102-1 - 224102-11. 10.1063/1.2929840
  • E Epifanovsky, K Kowalski, PD Fan, M Valiev, S Matsika, A Krylov. 2008. "On the Electronically Excited States of Uracil." Journal of Physical Chemistry A 112(40)9983-9992. 10.1021/jp803758q
  • K Kowalski, JR Hammond, WA De Jong, AJ Sadlej. 2008. "Coupled Cluster Calculations for Static and Dynamic Polarizabilities of C₆₀." Journal of Chemical Physics 129(22)226101. 10.1063/1.3028541

2007

  • JR Hammond, M Valiev, WA De Jong, K Kowalski. 2007. "Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach." Journal of Physical Chemistry A 111(25)5492-5498. 10.1021/jp070553x
  • JR Hammond, K Kowalski, WA De Jong. 2007. "Dynamic Polarizabilities of Polyaromatic Hydrocarbons Using Coupled-Cluster Linear Response Theory." Journal of Chemical Physics 127Art. No. 144105. 10.1063/1.2772853
  • M Valiev, BC Garrett, MKang Tsai, K Kowalski, SM Kathmann, GK Schenter, M Dupuis. 2007. "Hybrid Approach for Free Energy Calculations with High-Level Methods: Application to the S(N)2 Reaction of CHCl3 and OH- in Water." Journal of Chemical Physics 127(5)51102 (1-4).
  • MKang Tsai, K Kowalski, M Valiev, M Dupuis. 2007. "Signature OH Absorption Spectrum from cluster Models of Solvation: a solvent-to-solute charge transfer state." Journal of Physical Chemistry A 111(42)10478-10482. 10.1021/jp074617f
  • K Kowalski, JR Hammond, 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). 10.1063/1.2795708

2006

  • J Song, E Apra, Y Khait, MR Hoffmann, K Kowalski. 2006. "High-Level Ab-Initio Calculation on the NiO₂ System." Chemical Physics Letters 428(4-6)277-282.
  • DJ Dean, M Hjorth-Jensen, K Kowalski, P Piecuch, MW Wloch. 2006. "Coupled-Cluster Theory for Nuclei."
  • K Kowalski, WA De Jong. 2006. "Noniterative Inclusion of the Triply and Quadruply Excited Clusters: The Locally Renormalized Perspective." Journal of Molecular Structure - Theochem 768(1-3)45-52.
  • M Valiev, K Kowalski. 2006. "Hybrid Coupled Cluster and Molecular Dynamics Approach: Application to the Excitation Spectrum of Cytosine in the Native DNA Environment." Journal of Chemical Physics 125(21)Art. No. 211101. 10.1063/1.2403847
  • K Kowalski, M Valiev. 2006. "Asymptotic Extrapolation Scheme for Large-Scale Calculations with Hybrid Coupled Cluster and Molecular Dynamic Simulations." Journal of Physical Chemistry A 110(48)13106-13111.
  • K Kowalski, M Valiev. 2006. "Multiscale Dynamical Framework for High-Level Calculations of Finite Temperature Ground and Excited State Properties." 10.1088/1742-6596/46/1/035

2005

  • K Kowalski, S Hirata, MW Wloch, P Piecuch, TL Windus. 2005. "Active-Space Coupled-Cluster Study of Electronic States of Be₃." Journal of Chemical Physics 123074319 (6 pages).
  • P Piecuch, S Hirata, K Kowalski, P Fan, TL Windus. 2005. "Automated Derivation and Parallel Computer Implementation of Renormalized and Active-Space Coupled-Cluster Methods." International Journal of Quantum Chemistry 106(1)79-97.