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Kathleen Schwarz

Katie works at NIST to develop, test, and apply computational tools to better understand electrochemical reactions on metallic surfaces.  She additionally is the NIST liaison to CHiMaD, the Center for Hierarchical Materials Design.  She completed her PhD in chemistry at Cornell University, under Tomas Arias, and her thesis work focused on exploring new methods for describing solvation for quantum chemical calculations.

Please contact Katie for information about postdoctoral opportunities.

Professional Awards and Recognition

  • NIST NRC Fellowship, 2014-2016
  • NSF Graduate Research Fellowship, 2009
  • Barry Goldwater Scholarship, 2005


"Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte"

"The Importance of Nonlinear Fluid Response in Joint Density-Functional Theory Studies of battery Systems"

"A Framework for Solvation in Quantum Monte Carlo"

"Spectroscopic Characterization of Charged Defects in Polycrystalline Pentacene by Time-and Wavelength-Resolved Electric Force Microscopy"

See Google Scholar for recent publications. 


JDFTx: software for joint density-functional theory

Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz, Deniz Gunceler, Akif Ozhabes, Tomas Arias
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first prin- ciples in physics, chemistry and
Created September 24, 2019