Recent Publications by N. A. W. Holzwarth and collaborators

Computer Modeling of Crystalline Electrolytes -- Lithium Thiophosphates and Phosphates

N. D. Lepley and N. A. W. Holzwarth, --
Accepted for publication in J. Electrochem. Soc.

Adaptation of the Projector Augmented Wave (PAW) formalism to the treatment of orbital-dependent exchange-correlation functionals

Xiao Xu and N. A. W. Holzwarth, --
Phys. Rev. B 84 155113 (16 pages) (2011)

Analysis of numerical methods for evaluating the Fock exchange integral in a plane wave basis

N. A. W. Holzwarth and Xiao Xu, --
Phys. Rev. B 84 113102 (4 pgs; brief report) (2011) local copy

Computer Modeling of Crystalline Electrolytes -- Lithium Thiophosphates and Phosphates

N. D. Lepley and N. A. W. Holzwarth, --
ECS Transactions 35 (14) 39-51 (2011) local copy

Computer Modeling of Lithium Phosphate and Thiophosphate Electrolyte Materials

N. A. W. Holzwarth, N. D. Lepley, and Yaojun A. Du --
Journal of Power Sources 196 6870-6876 (2011) local copy

Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism

Marc Torrent, N. A. W. Holzwarth, Francois Jollet, David Harris, Nicholas Lepley, and Xiao Xu --
Computer Physics Communications 181 1862-1867 (2010) local copy

A projector augmented wave (PAW) formulation of Hartree-Fock calculations of electronic structure

Xiao Xu and N. A. W. Holzwarth -- Phys. Rev. B 81 245105 (14pp) (2010)

First-principles study of LiPON and related solid electrolytes

Yaojun A. Du and N. A. W. Holzwarth -- Physical Review B 81 184106 (15pp) (2010)

First principles simulations of Li ion migration in materials related to LiPON electrolytes

Yaojun A. Du and N. A. W. Holzwarth, ECS Transactions 25 (36) 27-36 (2010) local copy
Official link: http://dx.doi.org/10.1149/1.3393837

Effects of O vacancies and N or Si substitutions on Li⁺ migration in Li₃PO₄ electrolytes from first principles

Yaojun A. Du and N. A. W. Holzwarth -- Phys. Rev. B 78, 174301 (2008)   local copy

Li ion migration in Li₃PO₄ electrolytes: Effects of O vacancies and N substitutions

Yaojun A. Du and N. A. W. Holzwarth -- ECS Transactions 13 (26) 75-82 (2008)   local copy

An Introduction to Hubbard Rings at U = ∞

W. B. Hodge, N. A. W. Holzwarth, and W. C. Kerr --
submitted to American Journal of Physics 04/12/10 local copy

Mechanisms of Li⁺ diffusion in crystalline Li₃PO₄ electrolytes from first principles

Yaojun A. Du and N. A. W. Holzwarth -- Physical Review B 76, 174302 (2007)

Comparison of the electronic structures of four crystalline phases of FePO₄

Ping Tang, N. A. W. Holzwarth, and Yaojun A. Du -- Physical Review B 76, 174118 (2007)

Li ion diffusion mechanisms in the crystalline electrolyte γ-Li₃PO₄

Yaojun A. Du and N. A. W. Holzwarth -- Journal of the Electrochemical Society 154 A999-A1004 (2007).

A method for calculating electronic structures near surfaces of semi-infinite crystals

Yonas Abraham and N. A. W. Holzwarth -- Phys. Rev. B 73, 035412 (2006)

The electronic structures of BEDT-TTF·PF₆ crystals; a comparison of self-consistent field and Hubbard model analyses

Ping Tang, N. A. W. Holzwarth, Freddie Salsbury, Jr., and Jeremy Qualls
-- submitted to Phys. Rev. B 10-07-04 ; Not accepted for publication.

Electronic structures of FePO₄, LiFePO₄, and related materials

Ping Tang and N. A. W. Holzwarth -- Phys. Rev. B 68, 165107 (2003)

Pair-state analysis of the eigenstates of an N-electron system

N. A. W. Holzwarth -- submitted to Phys. Rev. Lett. 4/23/02;
not accepted for publication, but work continued in collaboration with W. C. Kerr and W. B. Hodge

The electronic structure of oxygen related defects in PbWO₄ and CaMoO₄ crystals

Yonas B. Abraham, N. A. W. Holzwarth, R. T. Williams, G. Eric. Matthews, and Alan R. Tackett -- Phys. Rev. B64, 245109 (2001)

A Projector Augmented Wave (PAW) code for electronic structure calculations,
Part I: atompaw for generating atom-centered functions and PartII: pwpaw for periodic solids in a plane wave basis.

A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews -- Computer physics Communications 135 329-347, 348-376 (2001)

Electronic Structure and Optical Properties of CdMoO_{_4} and CdWO_{_4}

Y. Abraham, N. A. W. Holzwarth, and R. T. Williams -- Phys. Rev. B 62, 1733-1741 (2000)

ELECTRONIC STRUCTURE OF PURE AND DEFECTIVE PbWO₄ , CaWO₄ , and CdWO₄

R. T. Williams, Y. C. Zhang, Y. Abramam, and N. A. W. Holzwarth invited paper presented by R. T. Williams at the SCINT99 conference in Moscow, Aug. 1999.

ELECTRONIC BAND STRUCTURE AND SPECTROSCOPY OF PbWO₄

Y. C. Zhang, N. A. W. Holzwarth, R. T. Williams, and M. Nikl, contributed paper presented at the EXCON98 conference in Boston, Nov. 1-5, (1998).

ELECTRONIC BAND STRUCTURES OF THE SCHEELITE TUNGSTATES AND CONSEQUENCES FOR MATERIAL PROPERTIES

N. A. W. Holzwarth, Yaochun Zhang, and Richard Williams, invited paper presented at the International Workshop on Tungstate Crystals, S. Maria di Galeria -- Roma, Oct. 12-14 (1998).

Electronic band structures of the scheelite materials -- CaMoO₄, CaWO₄, PbMoO₄, and PbWO₄,

Y. Zhang, N. A. W. Holzwarth, and R. T. Williams, Phy. Rev. B 57, 12738-12750 (1998)

Complete projector functions for the projector augmented wave (PAW) method of electronic structure calculations,

N. A. W. Holzwarth, G. E. Matthews, A. R. Tackett, and R. B. Dunning, Phys. Rev. B 57, 11827-11830 (1998).

Comparison of the PAW, pseudopotential, and LAPW formalisms for density functional calculations of solids,

N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zeng, Phys. Rev. B 55, 2005-2017 (1997)

Graphics Examples

A visualization of electron density of FeS2 (fool's gold),calculated using self-consistent density functional theory. The visualization was generated by Edward Holzwarth using IBM's Data Explorer software package.

>	A visualization of the electron density of a 7-layer slab of cubic SiC with a (001) surface exposed, calculated using the PAW formalism. The visualization was generated using IBMs Data Explorer software package with help from Edward Holzwarth and Alan Tackett.

A visualization of the electron density and atomic configuration of CaMoO4 calculated using the PAW formalism(left) and LAPW formalism(right). The visualization was generated using IBMs Data Explorer software package as in the figures shown above.