Skip to navigation Skip to content
Careers | Phone Book | A - Z Index
Applied Computing 4 Scientific Discovery

Katie Klymko

Katie Klymko
Postdoctoral Scholar

Affiliation and Research Interests

I am a postdoctoral scholar in the Computational Chemistry, Materials and Climate Group of the Computational Research Division of the Computing Sciences Directorate at the Lawrence Berkeley National Laboratory. I develop efficient quantum algorithms to study materials and chemical properties on quantum hardware. In collaboration with NERSC, I work to integrate high performance computing with emerging quantum software and hardware.


  • Kevin Luna, Katherine Klymko, and Johannes P. Blaschke. Accelerating GMRES with deep learning in real time. arXiv:2103.10975
  • Lindsay Bassman, Katherine Klymko, Norman M Tubman, and Wibe A. de Jong. Computing free energies with fluctuation relations on quantum computers, arXiv:2103.09846
  • Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton, Filip Wudarski, Miroslav Urbanek, Diptarka Hait, Martin Head-Gordon, K. Birgitta Whaley, Jonathan Moussa, Nathan Wiebe, Wibe A. de Jong, and Norm M.Tubman. Real-time evolution for ultracompact Hamilto- nian eigenstates on quantum hardware. arXiv:2103.08563
  • Mekena Metcalf, Emma Stone, Katherine Klymko, Alexander F. Kemper, Mohan Sarovar, and Wibe A. de Jong. Quantum Markov chain Monte Carlo with digital dissipative dynamics on quantum computers. arXiv:2103.03207
  • Ahmad K. Omar, Katherine Klymko, Trevor GrandPre, and Phillip L.Geissler. Phase diagram of active Brownian spheres: crystallization and the metastability of motility-induced phase separation. Physical Review Letters 126, no. 18 (2021): 188002. Editors’ Suggestion, Featured in Physics, Cover of PRL
  • Daniel R. Ladiges, Andrew Nonaka, Katherine Klymko, Guy C. Moore, John B. Bell, Sean P. Carney, Alejandro L. Garcia, Sachin Natesh, and Aleksandar Donev. A Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes. Physical Review Fluids 6, (2021): 044309
  • Trevor GrandPre, Katherine Klymko, Kranthi K. Mandadapu, and David T. Limmer. Entropy production fluctuations encode collective behavior in active matter. Physical Review E 103, no. 1 (2021): 012613
  • Katherine Klymko, Sean. P. Carney, Andrew Nonaka, Alejandro L. Garcia, and John B. Bell. A low Mach number fluctuating hydrodynamics model for ionic liquids. Physical Review Fluids 5, no 9 (2020): 09803. Editors’ Suggestion
  • Cory Hargus, Katherine Klymko, Jeffrey M. Epstein, and Kranthi K. Mandadapu. Time reversal symmetry breaking and odd viscosity in active fluids: Green-Kubo and NEMD results. The Journal of Chemical Physics 152, no. 20 (2020): 201102. Editors’ Suggestion
  • J. M. Epstein, K. Klymko, K. K. Mandadapu. Statistical Mechanics of Transport Processes in Active Matter II: Equations of Hydrodynamics for Active Brownian Particles. arXiv:1809.01114, 2018.
  • S. Whitelam, K. Klymko, D. Mandal. Phase separation and large deviations of lattice active matter. J. Chem. Phys., 148 154902, 2018.
  • K. Klymko, P.L. Geissler, J.P. Garrahan, S. Whitelam. Rare behavior of growth processes via umbrella sampling of trajectories. Phys. Rev. E, 97, 032123, 2018.
  • D. Mandal, K. Klymko, M.R. DeWeese. Entropy production and fluctuation theorems for active matter. Phys. Rev. Lett., 119, 258001, 2017.
  • K. Klymko, D. Mandal, K. K. Mandadapu. Statistical mechanics of transport processes in active fluids: Equations of hydrodynamics. J. Chem. Phys., 147, 194109, 2017.
  • K. Klymko, J.P. Garrahan, S. Whitelam. Similarity of ensembles of trajectories of reversible and irreversible growth processes. Phys. Rev. E, 96, 042126, 2017.
  • D. Mandal, K. Klymko, K. K. Mandadapu. Generalized hydrodynamics of active polar suspensions. arXiv:1706.02284, 2017.
  • K. Klymko, P.L. Geissler, S. Whitelam. Microscopic origin and macroscopic implications of lane formation in mixtures of oppositely driven particles. Phys. Rev. E, 94, 022608, 2016.
  • D. M. Schauder, O. Kuybeda, J. Zhang, K. Klymko, A. Bartesaghi, M. J. Borgnia, M. L. Mayer, S. Subramaniam. P.N.A.S., 110, 5921-5926, 2013.
  • G. Cecere, G.X.Y. Zheng, A.R. Mansisidor, K. Klymko, A. Grishok. Promoters recognized by forkhead proteins exist for individual 21U-RNAs. Mol. Cell, 47, 734-745, 2012.
  • W.L. Miller, B. Bozorgui, K. Klymko, A. Cacciuto. Free energy of alternating two-component polymer brushes on cylindrical templates. J. Chem. Phys. , 135, 244902, 2011.
  • K. Klymko, A. Cacciuto. Free Energy of Multiple Overlapping Chains. Phys. Rev. Lett., 107, 278302, 2011.

Journal Articles

K. Klymko, A. Nonaka, J. B. Bell, S. P. Carney, A. L. Garcia, "Low Mach number fluctuating hydrodynamics model for ionic liquids", Physical Review Fluids, September 8, 2020, 5, doi: