Peter E. Blöchl

Research interests

Publications

• The interface between silicon and a high-k oxide

  Nature · 2003 · 10.1038/nature02204

• The interface between silicon and a high-k oxide

  Nature · 2003 · 10.1038/nature02204

• Projector augmented wave method:ab initio molecular dynamics with full wave functions

  Bulletin of Materials Science · 2003 · 10.1007/bf02712785

• Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH

  Physical review. B, Condensed matter · 2003 · 10.1103/physrevb.67.155208

• Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH

  Physical review. B, Condensed matter · 2003 · 10.1103/physrevb.67.155208

• First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen

  Physical review. B, Condensed matter · 2000 · 10.1103/physrevb.62.6158

• Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies

  Journal of the American Chemical Society · 2000 · 10.1021/ja992689h

• Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO

  Physical review. B, Condensed matter · 2000 · 10.1103/physrevb.62.16392

• First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen

  Physical review. B, Condensed matter · 2000 · 10.1103/physrevb.62.6158

• Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies

  Journal of the American Chemical Society · 2000 · 10.1021/ja992689h

• Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica

  Physical Review Letters · 1999 · 10.1103/physrevlett.83.372

• Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica

  Physical Review Letters · 1999 · 10.1103/physrevlett.83.372

• Electric-field-gradient calculations using the projector augmented wave method

  Physical review. B, Condensed matter · 1998 · 10.1103/physrevb.57.14690

• Electric-field-gradient calculations using the projector augmented wave method

  Physical review. B, Condensed matter · 1998 · 10.1103/physrevb.57.14690

• A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis

  The Journal of Physical Chemistry B · 1997 · 10.1021/jp9717296

• A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis

  The Journal of Physical Chemistry B · 1997 · 10.1021/jp9717296

• Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges

  The Journal of Chemical Physics · 1995 · 10.1063/1.470314

• Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges

  The Journal of Chemical Physics · 1995 · 10.1063/1.470314

• Improved tetrahedron method for Brillouin-zone integrations

  Physical review. B, Condensed matter · 1994 · https://doi.org/10.1103/physrevb.49.16223

• Projector augmented-wave method

  Physical review. B, Condensed matter · 1994 · https://doi.org/10.1103/physrevb.50.17953

• First-principles calculations of hyperfine parameters

  Physical review. B, Condensed matter · 1993 · 10.1103/physrevb.47.4244

• First-principles calculations of self-diffusion constants in silicon

  Physical Review Letters · 1993 · 10.1103/physrevlett.70.2435

• First-principles calculations of self-diffusion constants in silicon

  Physical Review Letters · 1993 · 10.1103/physrevlett.70.2435

• First-principles calculations of hyperfine parameters

  Physical review. B, Condensed matter · 1993 · 10.1103/physrevb.47.4244

• Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

  The Journal of Physical Chemistry · 1993 · 10.1021/j100135a014

• Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

  The Journal of Physical Chemistry · 1993 · 10.1021/j100135a014

• Native defects and self-compensation in ZnSe

  Physical review. B, Condensed matter · 1992 · 10.1103/physrevb.45.10965

• Native defects and self-compensation in ZnSe

  Physical review. B, Condensed matter · 1992 · 10.1103/physrevb.45.10965

• Adiabaticity in first-principles molecular dynamics

  Physical review. B, Condensed matter · 1992 · 10.1103/physrevb.45.9413

• Adiabaticity in first-principles molecular dynamics

  Physical review. B, Condensed matter · 1992 · 10.1103/physrevb.45.9413

• Generalized separable potentials for electronic-structure calculations

  Physical review. B, Condensed matter · 1990 · 10.1103/physrevb.41.5414

• Generalized separable potentials for electronic-structure calculations

  Physical review. B, Condensed matter · 1990 · 10.1103/physrevb.41.5414

Current projects

No projects listed.