PWmat

PUBLICATIONS UNDER PWmat OR RELATED SOFTWARE

(this is just a partial list which uses the original open source code PEtot in the calculations).


  • L.W. Wang, "Mask function real space implementations of nonlocal pseudopotentials", Phys. Rev. B 64, R201107 (2001).
  • L.W. Wang, "Generating charge densities of fullerenes", Phys. Rev. B 65, 153410 (2002)
  • L.W. Wang, "Charge-density patching method for unconventional semiconductor binary systems", Phys. Rev. Lett. 88, 256402 (2002)
  • J. Li, L.W. Wang, "Deformation potentials of CdSe quantum dots", Appl. Phys. Lett. 85, 2929 (2004)
  • L. Manna, L.W. Wang, R. Cingolani, A.P. Alivisatos, "First principle modeling of unpassivated and surfactant-passivated bulk facets of wurtzite CdSe", J. Phys. Chem. B 109, 6183 (2005)
  • X. Cartoixa, L.W. Wang, "Microscopic dieletric response functions in semiconductor quantum dots", Phys. Rev. Lett. 94, 236804 (2005.
  • B. Lee, L.W. Wang, "Electronic structure of Calcium hexaborides" App. Phys. Lett. 87, 262509 (2005)
  • Y. Zhang, G.M. Dalpian, B. Fluegel, Su-Huai Wei, A. Mascarenhas, X.-Y. Huang, J. Li, L.W. Wang, "A novel approach of tuning the physical properties of organic-inorganic hybrid semiconductors", Phys. Rev. Lett. 96, 26405 (2006).
  • Z. Zhao, L.W. Wang, J. Meza, "Motif based Hessian matrix for ab initio geometry optimization of nanostructures", Phys. Rev. B 73, 193309 (2006)
  • B. Lee, L.W. Wang, "Band gap bowing and electron localization of GaInN", J. Appl. Phys. 100, 93717 (2006)
  • L.W. Wang, X. Cartoixa, "Motif-based polarization model: Calculations of the dielectric function and polarization in large nanostructures", Phys. Rev. B 75, 205334 (2007)
  • B. Lee, A. Canning, L.W. Wang, "Effects of d-electrons in pseudopotential screened-exchange density functional calculations", J. Appl. Phys. 103, 113713 (2008).
  • S.Z. Wang, L.W. Wang, "Atomic and electronic structures of GaN:ZnO Alloys", Phys. Rev. Lett. 104, 065501 (2010).
  • L. Shi, L.W. Wang, "Ab initio calculations of deep level carrier nonradiative recombination rates in bulk semiconductors", Phys. Rev. Lett. 109, 245501 (2012).
  • W. Jia, Z. Cao, L. Wang, J. Fu, X. Chi, W. Gao, L.W. Wang, "The analysis of a plane wave pseudopotential density functional theory code on a GPU machine", Comp. Phys. Comm. 184, 9 (2013)
  • G. Zhang, A. Canning, N. Gronbech-Jensen, S. Derenzo, L.W. Wang, "Shallow impurity level calculations in semiconductors using ab initio method", Phys. Rev. Lett 110, 166404 (2013).
  • K. Tarafder, Y. Surendranath, J.H. Olshansky, A.P. Alivisatos, L.W. Wang, "Hole transfer dynamics from a CdSe/CdS quantum rod to a tethered ferrocene derivative", J. Am. Chem. Soc. 136, 5121 (2014).