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Condensed Matter Theory Research

Computational materials physics group

Ferroelectric instability
Research Associates
  • Chia-Chen Chang; PhD Pennsylvania State 2006
  • Wirwan Puranto; PhD College of W&M 2006
  • Eric Walter; PhD U. Pennsylvania 2001
Graduate Students
  • Zak Brown
  • Dan Pechkis
  • Jie Xu

At the most fundamental level, first-principles quantum mechanical methods are remarkably successful in describing the structure and electronic and vibrational excitations that determine the properties of materials. Most calculations of electronic properties are done using density functional theory (DFT) with the local-density approximaion (LDA), a very successful method for approximately reducing the full many-electron problem to an effective one-particle Schrodinger's equation. The DFT approximations break down in materials with strong electron-electron interactions, such as the high-temperature superconductors. Quantum Monte Carlo (QMC) methods must be used to study these systems. QMC methods allow essentially exact calculations of ground-state and finite-temperature equilibrium properties of interacting many electron systems. Recent research topics include:

  • Development of computational methods and high-performance computing with applications to tackle significant physical problems
  • Auxilliary-field QMC method for real materials  
  • Strain coupled properties of piezoelectrics and related materials
  • Superfluid-insulator phase transitions in dirty boson
  • Quantum spin systems
  • Critical behavior of equilibrium crystal shapes
  • Properties of liquid helium droplets
  • High-temperature superconductivity
  • Graphene and low-dimensional electronic systems
Selected Publications

Henry Krakauer

Shiwei Zhang

Enrico Rossi