molecular

Energy & Light Management Group

In our group, we perform design, modeling and atomistic simulation of materials for energy conversion and storage. These models are mostly based on first-principles density functional theory (DFT) calculations and quantum and statistical mechanics tools.

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 based on quantum and statistical mechanics to perform and analyze simulation results in an accurate and efficient manner.

Selected Publications

  • Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic SystemsABSK. ESFARJANI AND Y. LIANG
  • "Theory of Non-equilibrium Heat transport in anharmonic multiprobe systems at high temperatures", Entropy 2021, 23(12), 1630ABSKEIVAN ESFARJANI
  • "Thermodynamics of anharmonic lattices from first-principles", Nanoscale Energy Transport (ed. Liao, B.) Ch. 7, pp 7.1 - 7.35 (2019)ABSK ESFARJANI AND Y LIANG
  • “First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures”, Nanoscale 8, 14695 (2016).ABSX WANG, M ZEBARJADI, K ESFARJANI
  • “Bridging Conduction and Radiation: Thermal Transport at Sub-nanometer Gaps”, Nature Comm. 6, 6755 (2015).ABSV. CHILOYAN,J. GARG, K. ESFARJANI, AND G. CHEN
  • "Modeling heat conduction from first principles”, invited paper in the Annual Review of Heat Transfer (2014).ABSK. ESFARJANI, J. GARG AND G. CHEN
  • “Resonant bonding leads to low lattice thermal conductivity” Nature Comm. 5, 3525 (2014).ABSS. LEE, K. ESFARJANI, T. LUO, J. ZHOU, Z. TIAN, AND G. CHEN
  • "Coherent phonon heat conduction in superlattices", Science 338 (6109), 936-939 (2012)ABSM. 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)ABSZ 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)ABSK. ESFARJANI, G. CHEN AND H. T. STOKES

Keivan Esfarjani

Associate Research Professor

Keivan Esfarjani is theoretical and computational materials scientist.  He has pioneered a method to compute phonon lifetimes and thermal conductivity of solids from density functional calculation of force constants. He has held appointments at the Institute for Materials Research of the Tohoku University, UC Santa Cruz and MIT, among others.
Google Scholar ResearchGate Energy and Light Management (ELM) Group Web of Science
Email k1@virginia.edu