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Mission Statement: to Acquire, Produce, and Transmit Knowledge

We use atomistic simulations based on density functional theory (DFT) to design and model properties of materials for energy conversion and storage. Our interest is mostly in the electrical, optical and thermal transport properties of materials. We also develop computational tools to perform and analyze simulation results in an accurate and efficient manner.

Selected Publications

  • "Thermodynamics of anharmonic lattices from first-principles", Nanoscale Energy Transport (ed. Liao, B.) Ch. 7, pp 7.1 - 7.35 (2019)ABS K Esfarjani and Y Liang
  • “First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures”, Nanoscale 8, 14695 (2016).ABS X Wang, M Zebarjadi, K Esfarjani
  • “Bridging Conduction and Radiation: Thermal Transport at Sub-nanometer Gaps”, Nature Comm. 6, 6755 (2015).ABS V. Chiloyan,J. Garg, K. Esfarjani, and G. Chen
  • "Modeling heat conduction from first principles”, invited paper in the Annual Review of Heat Transfer (2014).ABS K. Esfarjani, J. Garg and G. Chen
  • “Resonant bonding leads to low lattice thermal conductivity” Nature Comm. 5, 3525 (2014).ABS S. Lee, K. Esfarjani, T. Luo, J. Zhou, Z. Tian, and G. Chen
  • "Coherent phonon heat conduction in superlattices", Science 338 (6109), 936-939 (2012)ABS M. N. Luckyanova, J. Garg, K. Esfarjani, A. Jandl, M. T. Bulsara, A. J. Schmidt, A. J. Minnich, S. Chen, M. S. Dresselhaus, Z. Ren, E. A. Fitzgerald, G. Chen
  • "Phonon conduction in PbSe, PbTe, and PbTe 1− x Se x from first-principles calculations", Physical Review B 85 (18), 184303 (2012)ABS Z Tian, J Garg, K Esfarjani, T Shiga, J Shiomi, G Chen
  • "Heat transport in silicon from first-principles calculations", Physical Review B 84 (8), 085204 (2011)ABS K. Esfarjani, G. Chen and H. T. Stokes

More About Us


We have an opening for motivated graduate students interested in theoretical and numerical work with strong background in quantum and statistical mechanics.

Contact information:

Send your CV and publication list to k1@virginia.edu