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Comp. Chemistry, Materials, & Climate

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.