HENRY KRAKAUER

Professor of Physics

Department of Physics
College of William and Mary
P.O. Box 8795
Williamsburg, VA 23187-8795

Office: Small Hall 174
Voice: (757) 221-3520
Fax: (757) 221-3540
E-mail: hxkrak "at" wm.edu

Condensed matter theory

Theoretical methods for materials properties; density functional methods; quantum Monte Carlo methods; piezoelectric and ferroelectric materials. See the Computational Materials Science Group webpage for more details.

Teaching

Spring 2007

Physics 309 S2007 Undergraduate Seminar

Research

I participate in the Computational Materials Properties Group and in a multi-institutional effort to develop better piezoelectrics: Center for Piezoelectrics by Design (CPD).

Recent Publications

"Bond breaking with auxiliary-field quantum Monte Carlo," &ensp W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. 127, 144101 (2007)
"Structural dependence of electric field gradients in Pb(Zr_1-xTi_x)O₃ from first principles," &ensp D. Mao, E. J. Walter, H. Krakauer, and Z. Wu, Phys. Rev. B 76, 014105 (2007).
"Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: applications to atoms and molecules," &ensp M. Suewattana, W. Purwanto, S. Zhang, H. Krakauer, and E. J. Walter, Phys. Rev. B 75, 245123 (2007).
"A study of H + H₂ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with plane wave and Gaussian basis sets," &ensp W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. 126, 194105 (2007).
"Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements," &ensp W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. 125, 154110 (2006).
"Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis," &ensp W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. 124, 224101 (2006).
"Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules," &ensp W. A. Al-Saidi, H. Krakauer, and S. Zhang, Phys. Rev. B 73, 075103 (2006).
"Wannier functions and Born charge tensors of brookite TiO₂,"&ensp M. Posternak, A. Baldereschi, E. J. Walter, and H. Krakauer, Phys. Rev. B 74, 125113 (2006).
"Kinetic Monte Carlo simulations of crystal growth in ferroelectric alloys," &ensp Malliga Suewattana, H. Krakauer, and S. Zhang, Phys. Rev. B 71, 224101 (2005).
"Quantum Monte Carlo Method Using Phase-Free Random Walks with Slater determinants," &ensp S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003).
"First-principles calculations of piezoelectricity and polarization rotation in Pb(Zr_0.5Ti_0.5)O₃," &ensp Z. Wu and H. Krakauer, Phys. Rev. B 68, 14112 (2003).