Selected Publications: Henry Krakauer

F. Ma,  S. Zhang,  and  H. Krakauer. Finite-size correction in many-body electronic structure calculations of magnetic systems. Physical Review B, submitted. http://arxiv.org/abs/1108.2739.


W. Purwanto,  H. Krakauer, Y. Virgus, and S. Zhang. Ca+ centers for hydrogen storage: An accurate many-body study with large basis sets. The Journal of Chemical Physics, submitted. http://arxiv.org/abs/1108.2049


D. L. Pechkis, E. J. Walter, and H. Krakauer.  First-principles calculations of 17O NMR chemical shielding in Pb(Zr1/2Ti1/2)O3 and Pb(Mg1/3Nb2/3)O3: linear dependence on transition-metal/oxygen bond lengths. The Journal of Chemical Physics, (2011), in press. http://arxiv.org/abs/1107.4611


D. W. Purwanto,  H. Krakauer, and S. Zhang. Pressure-induced diamond to beta-tin transition in bulk silicon: A quantum Monte Carlo study. Physical Review B 80, 214116 (2009).


D. L. Pechkis, E. J. Walter, and H. Krakauer. High sensitivity of 17O NMR to p-d hybridization in transition metal perovskites: first principles calculations of large anisotropic chemical shielding. The Journal of Chemical Physics, 131, 184511 (2009).

 

Manuela E. García, Silvina Pagola, Armando Navarro-Vazquez, Damilola D. Phillips, Chakicherla Gayathri, Henry Krakauer, Peter W. Stephens, Viviana E. Nicotra, and Roberto R. Gil. Stereochemistry Determination by Powder X-Ray Diffraction Analysis and NMR Spectroscopy Residual Dipolar Couplings. Angewandte Chemie-International Edition, 48(31):5670 - 5674, 2009.

 

Wirawan Purwanto, Shiwei Zhang, and Henry Krakauer. Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states. The Journal of Chemical Physics, 130(9):094107, 2009.

 

R. Blinc, V. V. Laguta, B. Zalar, M. Itoh, and H. Krakauer. 17O quadrupole coupling and the origin of ferroelectricity in isotopically enriched BaTiO3 and SrTiO3. Journal of Physics: Condensed Matter, 20(8):085204 (6pp), 2008.

 

K P Esler, J Kim, D M Ceperley, W Purwanto, E J Walter, H Krakauer, S Zhang, P R C Kent, R G Hennig, C Umrigar, M Bajdich, J Kolorenc, L Mitas, and A Srinivasan. Quantum monte carlo algorithms for electronic structure at the petascale; the endstation project. Journal of Physics: Conference Series, 125:012057 (15pp), 2008.

 

Hendra Kwee, Shiwei Zhang, and Henry Krakauer. Finite-size correction in many-body electronic structure calculations. Physical Review Letters, 100(12):126404, 2008.

 

Wirawan Purwanto, W. A. Al-Saidi, Henry Krakauer, and Shiwei Zhang. Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of F2. The Journal of Chemical Physics, 128(11):114309, 2008.

 

W. A. Al-Saidi, Henry Krakauer, and Shiwei Zhang. A study of H + H2 and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with plane wave and Gaussian basis sets. The Journal of Chemical Physics, 126(19):194105, 2007.

 

W. A. Al-Saidi, Shiwei Zhang, and Henry Krakauer. Bond breaking with auxiliary-field quantum Monte Carlo. The Journal of Chemical Physics, 127(14):144101, 2007.

 

Dandan Mao, Eric J. Walter, Henry Krakauer, and Zhigang Wu. Structural dependence of electric field gradients in Pb(Zr1-xTix)O3 from first principles. Physical Review B (Condensed Matter and Materials Physics), 76(1):014105, 2007.

 

Malliga Suewattana, Wirawan Purwanto, Shiwei Zhang, Henry Krakauer, and Eric J. Walter. Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules. Physical Review B (Condensed Matter and Materials Physics), 75(24):245123, 2007.

 

W. A. Al-Saidi, Henry Krakauer, and Shiwei Zhang. Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements. The Journal of Chemical Physics, 125(15):154110, 2006.

 

W. A. Al-Saidi, Henry Krakauer, and Shiwei Zhang. Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules. Physical Review B (Condensed Matter and Materials Physics), 73(7):075103, 2006.

 

W. A. Al-Saidi, Shiwei Zhang, and Henry Krakauer. Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis. The Journal of Chemical Physics, 124(22):224101, 2006.

 

Michel Posternak, Alfonso Baldereschi, Eric J. Walter, and Henry Krakauer. Wannier functions and Born charge tensors of brookite TiO2. Physical Review B (Condensed Matter and Materials Physics), 74(12):125113, 2006.

 

Malliga Suewattana, Henry Krakauer, and Shiwei Zhang. Kinetic Monte Carlo simulations of crystal growth in ferroelectric alloys. Phys. Rev. B, 71(22):224101, Jun 2005.

 

Zhigang Wu, Gotthard Sághi-Szabó, Ronald E. Cohen, and Henry Krakauer. Erratum: First-principles study of piezoelectricity in pbtio3 [phys. rev. lett. 80, 004321 (1998)]. Phys. Rev. Lett., 94(6):069901, Feb 2005.

 

S.W. Zhang, H. Krakauer, W.A. Al-Saidi, and M. Suewattana. Quantum simulations of realistic systems by auxiliary fields. Computer Physics Communications, 169(1-3):394-399, JUL 1 2005. Europhysics Conference on Compuitational Physics, Genova, ITALY, SEP 01-04, 2004.

 

Giovanni Cangiani, Alfonso Baldereschi, Michel Posternak, and Henry Krakauer. Born charge differences of TiO2 polytypes: Multipole expansion of Wannier charge densities. Phys. Rev. B, 69(12):121101, Mar 2004.

 

Zhigang Wu and Henry Krakauer. First-principles calculations of piezoelectricity and polarization rotation in PbZr1/2Ti1/2O3 . Phys. Rev. B, 68(1):014112, Jul 2003.

 

Shiwei Zhang and Henry Krakauer. Quantum Monte Carlo method using phase-free random walks with Slater determinants. Phys. Rev. Lett., 90(13):136401, Apr 2003.

 

Zhigang Wu and Henry Krakauer. Charge-transfer electrostatic model of compositional order in perovskite alloys. Physical Review B (Condensed Matter and Materials Physics), 63(18):184113, 2001.

 

Gotthard Sághi-Szabó, Ronald E. Cohen, and Henry Krakauer. First-principles study of piezoelectricity in tetragonal PbTiO3 and PbZr1/2Ti1/2O3 . Phys. Rev. B, 59(20):12771-12776, May 1999.

 

Cheng-Zhang Wang, Rici Yu, and Henry Krakauer. First-principles calculations of phonon dispersion and lattice dynamics in La2CuO4. Phys. Rev. B, 59(14):9278-9284, Apr 1999.

 

H. Krakauer, R.C. Yu, C.Z. Wang, K.M. Rabe, and U.V. Waghmare. Dynamic local distortions in KNbO3. J. Phys. Cond. Matt., 11(18):3779-3787, MAY 10 1999.

 

Gotthard Saghi-Szabo, Ronald E. Cohen, and Henry Krakauer. First-principles study of piezoelectricity in PbTiO3. Physical Review Letters, 80(19):4321-4324, 1998.

 

M. Posternak, A. Baldereschi, H. Krakauer, and R. Resta. Non-nominal value of the dynamical effective charge in alkaline-earth oxides. Phys. Rev. B, 55(24):R15983-R15986, Jun 1997.

 

Cheng-Zhang Wang, Rici Yu, and Henry Krakauer. Polarization dependence of born effective charge and dielectric constant in KNbO3. Phys. Rev. B, 54(16):11161-11168, Oct 1996.

 

L Stixrude, R.E. Cohen, RC Yu, and H Krakauer. Prediction of phase transition in CaSiO3 perovskite and implications for lower mantle structure. American Mineralogist, 81(9-10):1293-1296, Sep-Oct 1996.

 

Cheng-Zhang Wang, Rici Yu, and Henry Krakauer. Pressure dependence of born effective charges, dielectric constant, and lattice dynamics in SiC. Phys. Rev. B, 53(9):5430-5437, Mar 1996.

 

Rici Yu and Henry Krakauer. First-principles determination of chain-structure instability in KNbO3. Phys. Rev. Lett., 74(20):4067-4070, May 1995.

 

Amy Y. Liu, David J. Singh, and Henry Krakauer. Linearized-augmented-plane-wave method with Car-Parrinello scaling. Phys. Rev. B, 49(24):17424-17427, Jun 1994.

 

Rici Yu and H. Krakauer. Linear-response calculations within the linearized augmented plane-wave method. Phys. Rev. B, 49(7):4467-4477, Feb 1994.

 

C. Z. Wang, R Yu, and H Krakauer. First principles linear-response calculations of lattice-dynamics for CuCl. Phys. Rev. Lett., 72(3):368-371, JAN 17 1994.

 

H. Krakauer, W. E. Pickett, and R. E. Cohen. Large calculated electron-phonon interactions in La2-xMxCuO4. Phys. Rev. B, 47(2):1002-1015, Jan 1993.

 

D.J. Singh, H. Krakauer, C. Haas, and W.E. Pickett. Theoretical determination that electrons act as anions in the electride CS+(15-CROWN-5)2.e-. Nature, 365(6441):39-42, SEP 2 1993.

 

D. J. Singh, H. Krakauer, C. Haas, and A. Y. Liu. Projector-basis technique and car-parrinello scaling in mixed-basis, linearized-augmented-plane-wave, and extended linearized-augmented-plane-wave electronic-structure methods. Phys. Rev. B, 46(20):13065-13072, Nov 1992.

 

Rici Yu, H. Krakauer, and D. Singh. Equilibrium geometry and electronic structure of the low-temperature W(001) surface. Phys. Rev. B, 45(15):8671-8678, Apr 1992.

 

W.E. Pickett, H. Krakauer, R.E. Cohen, and D.J. Singh. Fermi surfaces, fermi liquids, and high-temperature superconductors. Science, 255(5040):46-54, JAN 3 1992.

 

D. J. Singh, W. E. Pickett, and H. Krakauer. Gradient-corrected density functionals: Full-potential calculations for iron. Phys. Rev. B, 43(14):11628-11634, May 1991.

 

Rici Yu, D. Singh, and H. Krakauer. All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method. Phys. Rev. B, 43(8):6411-6422, Mar 1991.

 

W.E. Pickett, R.E. Cohen, and H Krakauer. Lattice Instabilities, Isotope Effect, and High-Tc Superconductivity in La2-xBaxCuO4. Phys. Rev. Lett., 67(2):228-231, JUL 8 1991.

 

W. E. Pickett, R. E. Cohen, and H. Krakauer. Precise band structure and fermi-surface calculation for YBa2Cu3O7: Importance of three-dimensional dispersion. Phys. Rev. B, 42(13):8764-8767, Nov 1990.

 

R. E. Cohen and H. Krakauer. Lattice dynamics and origin of ferroelectricity in BaTiO3: Linearized-augmented-plane-wave total-energy calculations. Phys. Rev. B, 42(10):6416-6423, Oct 1990.

 

R.E. Cohen, W.E. Pickett, and H Krakauer. Theoretical Determination of Strong Electron-Phonon Coupling in YBa2Cu3O7. Phys. Rev. Lett., 64(21):2575-2578, MAY 21 1990.

 

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