Welcome to the Patkowski lab!


We are a theoretical and computational chemistry group. We use the methods of quantum mechanics and powerful computers to study the properties of molecules and clusters. In particular, we are interested in weak intermolecular interactions and the methods that can be used to calculate the interaction energy accurately and efficiently.

A postdoctoral position is available starting on or around August 2014. We are looking for a candidate with experience in the derivation and implementation of electronic structure theory. Please email Dr. Patkowski if you are interested.

Please see the Research tab for a more detailed description. If you have any questions, do not hesitate to contact Dr. Konrad Patkowski directly.

Group Members

Konrad Patkowski, Ph.D.
Assistant Professor, Physical Chemistry (Jan 2011-present)
Postdoctoral Fellow, Department of Physics and Astronomy, University of Delaware (2003-2010)
Ph.D. in Chemistry, University of Warsaw, Poland (1999-2004)
M.S. in Chemistry, University of Warsaw, Poland (1994-1999)
Office: 369 Chemistry Building
Phone: (334) 844 7522
Fax: (334) 844 6959
Email: patkowsk at auburn.edu
Curriculum Vitae


Habib Ur Rehman, Ph.D.
Postdoctoral Researcher, Department of Chemistry and Biochemistry (Mar 2014-present)
Ph.D. Computational Chemistry, Mississippi State University (2013)
Ph.D. Computational Chemistry, University of Saarland, Germany (2008)
M.S. Physical Chemistry, Quaid-e-Azam University, Pakistan (2002)




Daniel G. Smith
Graduate Student, Department of Chemistry and Biochemistry (Aug 2011-present)
B.S. Biochemistry and B.A. Chemistry, College of Charleston (2009)
Curriculum Vitae


Sicheng Li
Graduate Student, Department of Chemistry and Biochemistry (Aug 2013-present)
M.S. Theoretical Chemistry, Jilin University (2013)
B.E. Polymer and Material Engineering, Shaanxi University of Science and Technology (2010)




Jonathan Waldrop
Graduate Student, Department of Chemistry and Biochemistry (Jan 2014-present)
B.S. Chemistry, Mercer University (2012)




Former Members

Brandon W. Bakr
Undergraduate Researcher, 2012-2013
Graduate Student in Dr. Sherrill's group, Georgia Institute of Technology, Atlanta, GA.


Alexander W. Pilgreen
Undergraduate Researcher, 2012-2013
Dental School, Memphis, TN.




Openings are available for both graduate and undergraduate researchers. Prospective students are encouraged to contact Dr. Patkowski.
Research in Dr. Patkowski's group

Introduction

  1. Intermolecular interactions

  2. Interaction energy from ab initio calculations

  3. SAPT: What's in the name?

  4. SAPT in practice: variants and implementations

Research in our group - specific topics

  1. Towards general open-shell SAPT and SAPT(DFT)

  2. Accurate ab initio description of physisorption

  3. Ultra-accurate potentials and properties of small dimers and trimers

Publications

  1. Smith, D.G.A.; Patkowski, K. "Benchmarking the CO2 Adsorption Energy on Carbon Nanotubes" (submitted).

  2. Garberoglio, G.; Patkowski, K.; Harvey, A. H. "Fully Quantum Cross Second Virial Coefficients for the Three-Dimensional He-H2 Pair" Int. J. Thermophys. (in press).

  3. Smith, D.G.A.; Jankowski, P.; Slawik, M.; Witek, H.A.; Patkowski, K. "Basis set convergence of the post-CCSD(T) contribution to noncovalent interaction energies" J. Chem. Theory Comput. 2014, 10, 3140.

  4. Smith, D.G.A.; Patkowski, K.; Trinh, D.; Balakrishnan, N.; Lee, T.-G.; Forrey, R. C.; Yang, B. H.; Stancil, P. C. "Highly correlated electronic structure calculations of the He-C3 van der Waals complex and collision induced rotational transitions of C3" J. Phys. Chem. A 2014, 118, 6351.

  5. Smith, D.G.A.; Patkowski, K. "Toward an accurate description of methane physisorption on carbon nanotubes" J. Phys. Chem. C 2014, 118, 544.

  6. Bakr, B.W.; Smith, D.G.A.; Patkowski, K. "Highly accurate potential energy surface for the He-H2 dimer" J. Chem. Phys., 2013, 139, 144305.

  7. Patkowski, K. "Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach" J. Chem. Phys., 2013, 138, 154101.

  8. Smith, D.G.A.; Patkowski, K. "Interactions between methane and polycyclic aromatic hydrocarbons: a high accuracy benchmark study" J. Chem. Theory Comput., 2013, 9, 370.

  9. Patkowski, K. "On the accuracy of explicitly correlated coupled-cluster interaction energies - have orbital results been beaten yet?" J. Chem. Phys., 2012, 137, 034103.

  10. Patkowski, K.; Szalewicz, K. "Argon pair potential at basis set and excitation limits" J. Chem. Phys., 2010, 133, 094304.

  11. Patkowski, K.; Szalewicz, K.; Jeziorski, B. "Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory" Theor. Chem. Acc., 2010, 127, 211.

  12. Podeszwa, R.; Patkowski, K.; Szalewicz, K. "Improved interaction energy benchmarks for dimers of biological relevance" Phys. Chem. Chem. Phys., 2010, 12, 5974.

  13. Podeszwa, R.; Pernal, K.; Patkowski, K.; Szalewicz, K. "Extension of the Hartree-Fock plus dispersion method by first-order correlation effects" J. Phys. Chem. Lett., 2010, 1, 550.

  14. Pernal, K.; Podeszwa, R.; Patkowski, K.; Szalewicz, K. "Dispersionless density functional theory" Phys. Rev. Lett., 2009, 103, 263201.

  15. Patkowski, K.; Spirko, V.; Szalewicz, K. "On the Elusive Twelfth Vibrational State of Beryllium Dimer" Science, 2009, 326, 1382. University of Delaware press release

  16. Cencek, W.; Patkowski, K.; Szalewicz, K. "Full configuration-interaction calculation of three-body nonadditive contribution to helium interaction potential," J. Chem. Phys., 2009, 131, 064105.

  17. Patkowski, K.; Cencek, W.; Jankowski, P.; Szalewicz, K.; Mehl, J.B.; Garberoglio, G.; Harvey, A.H. "Potential energy surface for interactions between two hydrogen molecules" J. Chem. Phys., 2008, 129, 094304.

  18. Jeziorska, M.; Cencek, W.; Patkowski, K.; Jeziorski, B.; Szalewicz, K. "Complete basis set extrapolations of dispersion, exchange, and coupled-clusters contributions to the interaction energy: a helium dimer study," Int. J. Quantum Chem., 2008, 108, 2053.

  19. Patkowski, K.; Podeszwa, R.; Szalewicz, K. "Interactions in diatomic dimers involving closed-shell metals" J. Phys. Chem. A, 2007, 111, 12822.

  20. Patkowski, K.; Szalewicz, K. "Frozen core and effective core potentials in symmetry-adapted perturbation theory" J. Chem. Phys., 2007, 127, 164103.

  21. Jeziorska, M.; Cencek, W.; Patkowski, K.; Jeziorski, B.; Szalewicz, K. "Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data" J. Chem. Phys., 2007, 127, 124303.

  22. Patkowski, K.; Cencek, W.; Jeziorska, M.; Jeziorski, B.; Szalewicz, K. "Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations" J. Phys. Chem. A, 2007, 111, 7611.

  23. Patkowski, K.; Szalewicz, K.; Jeziorski, B. "Third-order interactions in symmetry-adapted perturbation theory" J. Chem. Phys., 2006, 125, 154107.

  24. Bukowski, R.; Cencek, W.; Patkowski, K.; Jankowski, P.; Jeziorska, M.; Kolaski, M.; Szalewicz, K. "Portable parallel implementation of symmetry-adapted perturbation theory code" Mol. Phys., 2006, 104, 2241.

  25. Szalewicz, K.; Patkowski, K.; Jeziorski, B. "Intermolecular interactions via perturbation theory: from diatoms to biomolecules" Struct. Bonding (Berlin), 2005, 116, 43.

  26. Patkowski, K.; Murdachaew, G.; Fou, C.-M.; Szalewicz, K. "Accurate ab initio potential for argon dimer including highly repulsive region," Mol. Phys., 2005, 103, 2031.

  27. Patkowski, K.; Jeziorski, B.; Szalewicz, K. "Unified treatment of chemical and van der Waals forces via symmetry-adapted perturbation expansion" J. Chem. Phys., 2004, 120, 6849.

  28. Przybytek, M.; Patkowski, K.; Jeziorski, B. "Convergence behavior of symmetry-adapted perturbation expansions for excited states. A model study of interactions involving a triplet helium atom" Collect. Czech. Chem. Commun., 2004, 69, 141.

  29. Brudermann, J.; Steinbach, C.; Buck, U.; Patkowski, K.; Moszynski, R. "Elastic and rotationally inelastic differential cross sections for He + H2O collisions" J. Chem. Phys., 2002, 117, 11166.

  30. Patkowski, K.; Jeziorski, B.; Korona, T.; Szalewicz, K. "Symmetry-forcing procedure and convergence behavior of perturbation expansions for molecular interaction energies" J. Chem. Phys., 2002, 117, 5124.

  31. Patkowski, K.; Korona, T.; Moszynski, R.; Jeziorski, B.; Szalewicz, K. "Ab initio potential energy surface and second virial coefficient for He-H2O complex" J. Mol. Struct. (Theochem), 2002, 591, 231.

  32. Patkowski, K.; Korona, T.; Jeziorski, B. "Convergence behavior of the symmetry-adapted perturbation theory for states submerged in Pauli forbidden continuum" J. Chem. Phys., 2001, 115, 1137.

  33. Patkowski, K.; Jeziorski, B.; Szalewicz, K. "Symmetry-adapted perturbation theory with regularized Coulomb potential" J. Mol. Struct. (Theochem), 2001, 547, 293.

Teaching

  • Spring 2014: CHEM7300 - Advanced Physical Chemistry

  • Fall 2013: CHEM3160 - Survey of Physical Chemistry

  • Spring 2013: CHEM4080 - Physical Chemistry II

  • Fall 2012: CHEM7350 - Quantum and Statistical Mechanics

  • Spring 2012: CHEM4080 - Physical Chemistry II

  • Fall 2011: CHEM3160 - Survey of Physical Chemistry

  • Spring 2011: CHEM3160 - Survey of Physical Chemistry

All the class materials (lecture notes, homework, exam solutions, etc.) are available through the course Canvas page. Access is restricted to students enrolled in the course.
News

  • May 2014: Our group was well represented at the 2014 Annual Meeting of the Southeastern Theoretical Chemistry Association (SETCA) in Atlanta. Konrad gave a talk, Daniel, Sicheng, and Habib presented posters. Kudos to the organizer, Dr. Francesco Evangelista from Emory University, for putting together a great conference!

  • May 2014: Jonathan Waldrop joined the group as a graduate student. Welcome to the group, Jonathan!

  • March 2014: Konrad received an NSF CAREER award to develop a multireference variant of symmetry-adapted perturbation theory. Here is the abstract of the award. This is a major breakthrough for the group and we are looking forward to advancing this exciting project!



  • March 2014: Dr. Habib Ur Rehman joined the group as a postdoctoral researcher. Welcome on board, Habib!

  • February 2014: Our computer cluster received another upgrade. We are now at 26 nodes and 544 cores.

  • January 2014: Daniel's paper on the He-C3 interaction potential was accepted by the Journal of Physical Chemistry A. This paper is a result of our collaboration with experts on atomic and molecular scattering from The University of Georgia, University of Nevada at Las Vegas, and Pennsylvania State University Berks Campus. We are looking forward to working together on further exciting projects!

  • January 2014: Konrad presented the colloquium at the Department of Chemistry, The University of Alabama at Birmingham.

  • January 2014: Sicheng Li has officially joined the group as a graduate student. Welcome to the group, Sicheng!

  • December 2013: Daniel's paper "Toward an accurate description of methane physisorption on carbon nanotubes" was accepted by the Journal of Physical Chemistry C. Way to go, Daniel!

  • November 2013: Daniel passed his oral examination (with flying colors) and became a PhD candidate. Congratulations, Daniel!

  • November 2013: Daniel presented a poster on his methane-nanotube research at The Southeast Regional Meeting of the American Chemical Society (SERMACS) in Atlanta. Our group alumnus, Brandon, was also there with a poster on his He-H2 work.

  • November 2013: At the invitation of our collaborator, Dr. Phillip Stancil, Konrad and Daniel visited the Department of Physics and Astronomy at the University of Georgia. Konrad gave a seminar "Interactions of atoms, molecules, and surfaces - pushing the limits of accuracy" at the UGA Center for Simulational Physics.

  • October 2013: Konrad was the colloquium speaker at the Auburn University Physics Department, invited by Dr. Jianjun Dong.

  • October 2013: Konrad visited the Swiss Federal Institute of Technology in Lausanne, invited by Dr. Clemence Corminboeuf, to attend the (successful) PhD examination of Mr. Jerome Gonthier as an external referee. He also gave a talk for Dr. Corminboeuf's group and found some time to take a short hike in the Swiss Alps.



  • September 2013: Brandon's paper about a new highly accurate He-H2 interaction potential was accepted by The Journal of Chemical Physics. Congratulations on your first publication, Brandon!

  • June 2013: 26 bright high-school students from Alabama and Georgia came to campus for the Summer Science Institute, a week-long event full of hands-on science. Our group contributed a computational chemistry module in which the students got to perform real quantum chemistry calculations using the WebMO framework. Check out the featured story on the Auburn website.

  • May 2013: The 2013 Annual Meeting of the Southeastern Theoretical Chemistry Association (SETCA) came to Auburn, co-organized by Dr. Vince Ortiz, Dr. Mike McKee, Dr. Orlando Acevedo, and Konrad. The meeting drew 80 participants from the entire Southeast (from Texas to North Carolina). Daniel and Brandon presented posters. The meeting was a big success and our group is already looking forward to participating in SETCA2014 in Atlanta!

  • May 2013: Alex and Brandon have graduated from Auburn and are on to the next exciting stages of their careers. Brandon is going to pursue a PhD in Chemistry at Georgia Tech. Alex goes back to his hometown Memphis to attend dental school. Congratulations, Alex and Brandon, and lots of luck on your future career paths!

  • April 2013: Daniel was awarded the Dow fellowship by the Department of Chemistry and Biochemistry. He received his award at the annual departmental banquet. Congratulations, Daniel! Our graduating seniors, Alex and Brandon, were also honored at the banquet.



  • April 2013: Konrad and Daniel went to New Orleans for the Spring 2013 ACS National Meeting. Daniel presented a poster "Towards an Accurate Description of Methane Physisorption on Carbon Nanotubes", and Konrad gave a talk about his recent work on ultra-accurate interaction energies from CCSD(T) and CCSD(T)-F12.



  • March 2013: Konrad's new paper on CCSD(T)-F12 interaction energies was accepted by The Journal of Chemical Physics.

  • March 2013: Brandon and Alex gave presentations in the Analytical and Physical Division seminar series. Both presentations were well received and graded A. Great job, Brandon and Alex!

  • February 2013: Our group hosted the departmental colloquium speaker, Dr. Edward Valeev from Virginia Tech.

  • December 2012: Konrad gave a talk at the Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan. He was invited by our friend and collaborator, Dr. Henryk Witek, and had an amazing time in Taiwan.



  • November 2012: Daniel's first paper "Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study" was accepted by the Journal of Chemical Theory and Computation. Great work, Daniel!

  • November 2012: Konrad went to Jackson, MS to participate in the 21th Conference on Current Trends in Computational Chemistry. He presented a poster "Weak interaction energies from approximate CCSD(T)-F12: better than large-basis CCSD(T)?"

  • July 2012: Daniel presented his poster on methane-polycyclic aromatic hydrocarbon interactions at the Gordon Conference on Atomic & Molecular Interactions. The conference was held on the Stonehill College campus in Easton, MA.

  • June 2012: Konrad's paper on the accuracy of the CCSD(T)-F12 approaches for weak interaction energies was accepted by The Journal of Chemical Physics. We have the first group paper!

  • June 2012: Konrad went to Boulder, CO to participate in the XIVth International Congress of Quantum Chemistry. He presented a poster about Daniel's work on methane interacting with polycyclic aromatic hydrocarbons.

  • May 2012: Brandon Bakr and Alexander Pilgreen have joined the group as undergraduate researchers. Welcome to the group, Brandon and Alex!

  • May 2012: Our group was well represented at the 2012 Annual Meeting of the Southeastern Theoretical Chemistry Association (SETCA) in Athens, GA. Konrad gave a talk "On the accuracy of explicitly correlated CCSD(T) interaction energies - have orbital results been beaten yet?" and Daniel presented a poster "Interactions Between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study". Our group will help organize the 2013 SETCA Annual Meeting in Auburn.

  • April 2012: Ten shiny new nodes for our computer cluster have arrived. We have 352 cores now!

  • March 2012: Daniel gave a talk "Interactions Between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study" at the 2012 Research and Creative Activity Symposium at Alabama State University.

  • March 2012: Konrad gave a two-part talk "Graduate study in Chemistry and Biochemistry at Auburn" and "Van der Waals Interactions as Seen by Quantum Chemistry" at the University of North Alabama.

  • February 2012: Our group hosted the departmental colloquium speaker, Dr. John M. Herbert from the Ohio State University.

  • January 2012: Daniel Smith has officially joined the group. Welcome to the group, Daniel!

  • October 2011: The entire group attended the 20th Conference on Current Trends in Computational Chemistry (CCTCC) in Jackson, Mississippi. Konrad and Daniel presented posters "Induction and exchange-induction energy with a regularized Coulomb potential" and "The Competition Between Intermolecular and Intramolecular Hydrogen Bonding Networks in the Stabilization of Van Der Waals Complexes of a Series of Amino Alcohols with Water", respectively.

  • October 2011: Our grant proposal "Accurate Ab Initio Studies of Hydrocarbon Physisorption on Carbon Nanotubes", submitted to the American Chemical Society Petroleum Research Fund - Doctoral New Investigator program (ACS PRF DNI), got funded. We received $100,000 for the period 1/1/2012 through 8/31/2014. It will be a big boost for our research!



  • June 2011: Our very own computer cluster just arrived. Thanks to Auburn University for the startup funding!



  • May 2011: Konrad gave a talk "Limits of accuracy in interatomic and intermolecular potentials" at the 2011 Southeast Theoretical Chemistry Association (SETCA) Annual Meeting at Mississippi State.

  • February 2011: This page is created. Group news will be posted here.

Quantum Chemistry FAQ

  1. What is quantum chemistry?

  2. OK, so we have an equation to solve. Does that mean that quantum chemistry is a pen-and-paper science?

  3. The computers are so fast and powerful these days. Can't all the quantum chemistry problems be solved right away?

  4. What programs do you use?

  5. Do I need to know how to program to be a quantum chemist?

  6. What computers are available for your group?