Numbers refer to the paper index in the list of Publications.

200. "Effective Hamiltonian for FeAs-based superconductors"
     E. Manousakis, J. Ren, S. Meng and E. Kaxiras, Phys. Rev. B 78, 205112 (2008).
     
194. "Real-time local basis-set immplementation of time-dependent density functional theory for excited state dynamics simulations"
     S. Meng and E. Kaxiras, J. Chem. Phys. 129, 054110 (2008).
     
158. "Embedded atom method potentials employing a faithful density representation"
     P. Mitev, G.A. Evangelakis, and E.Kaxiras, Modelling Simul. Mater. Sci. Eng. 14, 721 (2006).
     CORRIGENDUM
     P. Mitev, G.A. Evangelakis, and E.Kaxiras, Modelling Simul. Mater. Sci. Eng. 15, 691 (2007).
     
156. "Orbital-free density functional theory applied to NaAlH4"
     T.J. Frankcombe, G.J. Kroes, N.I. Choly, and E.Kaxiras, J. Phys. Chem. B 109, 16554-16562 (2005).
     
144. "Modeling Zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis"
     M. Elstner, Q. Cui, P. Munih, E. Kaxiras, Th. Frauenheim, M. Karplus, J. Comput. Chem. 24 (5), 565-581 (2003).
     
142. "Fast method for force computations in electronic structure calculations"
     N. Choly and E. Kaxiras, Phys. Rev. B 67, 155101 (2003).
     
140. "Adaptive nudged elastic band approach for transition state calculations"
     P. Maragakis, S. Andreev, Y. Brumer, D.R. Reichman, E. Kaxiras, J. Chem. Phys. 117, 4651 (2002).
     
138. "Kinetic energy density functionals for non-periodic systems"
     N. Choly and E. Kaxiras, Solid State Comm. 121, 281 (2002).
     
132. "Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials"
     F. Starost, K. Kim, S.C. Watson, E. Kaxiras and E.A. Carter, Phys. Rev. B 64, 235105 (2001).
     
131. "Variational finite-difference representation of the kinetic energy operator"
     P. Maragakis, J. Soler and E. Kaxiras, Phys. Rev. B 64, 193101 (2001).
     
122. "HARES: an efficient method for first-principles electronic structure calculations of complex systems"
     U.V. Waghmare, H. Kim, I.J. Park, N. Modine, P. Maragakis and E. Kaxiras, Computer Phys. Comm. 137, 341 (2001).
     
119. "A self-consistent charge density-functional based tight-binding scheme for large biomolecules"
     M. Elstner, Th. Fraunenheim, E. Kaxiras, G. Seifert and S. Suhai, Phys. Stat. Sol. B 217, 357 (2000).
     
114. "Energetic, vibrational and electronic properties of silicon using a nonorthogonal tight-binding model"
     N. Bernstein, M.J. Mehl, D.A. Papaconstantopoulos, M.Z. Bazant and E. Kaxiras, Phys. Rev. B 62, 4477 (2000); Correction, Phys. Rev. B 65, 249902 (2002).
     
99. "Band structure calculations for semiconductors within the generalized density functional theory"
    I.N. Remediakis and E. Kaxiras, Phys. Rev. B 59, 5536 (1999).
    
87. "Interatomic potential for silicon defects and disordered phases"
    J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, and S. Yip, Phys. Rev. B 58, 2539 (1998).
    
83. "Non-orthogonal tight-binding Hamiltonians for defects and interfaces in silicon"
    N. Bernstein and E. Kaxiras, Phys. Rev. B 56, 10488 (1997).
    
82. "Environment dependent interatomic potential for bulk silicon"
    M. Z. Bazant, E. Kaxiras and J. F. Justo, Phys. Rev. B 56, 8542 (1997).
    
78. "Adaptive coordinate real-space electronic structure calculations for atoms, molecules and solids"
    N.A. Modine, G. Zumbach and E. Kaxiras, Phys. Rev. B 55, 10289 (1997).
    
76. "Simulations of structural materials"
    E. Kaxiras and J.R. Smith, J. of Computer Aided Materials Design 3, 30 (1996).
    
75. "Modeling of covalent bonding in solids by inversion of cohesive energy curves"
    M. Z. Bazant and E. Kaxiras, Phys. Rev. Lett. 77, 4370 (1996).
70. "Adaptive coordinate, real-space electronic-structure calculations on parallel computers"
    G. Zumbach, N. A. Modine and E. Kaxiras, Solid State Comm. 99, 57 (1996).
66. "Variational Hilbert space truncation approach to quantum Heisenberg antiferromagnets on frustrated clusters"
    N. A. Modine and E. Kaxiras, Phys. Rev. B 53, 2546 (1996).
59. "Use of the Generalized Gradient Approximation in pseudopotential calculations of solids"
    Y. Juan, E. Kaxiras and R. Gordon, Phys. Rev. B 51, 9521 (1995).
47. "Application of gradient corrections to density functional theory of atoms and solids"
    Y. Juan and E. Kaxiras, Phys. Rev. B 48, 14944 (1993).
21. "Optimized pseudopotentials"
    A.M. Rappe, K.M. Rabe, E. Kaxiras, and J.D. Joanno- poulos, Phys. Rev. B 41, 1227 (1990).
11. "New classical potential for accurate simulation of atomic processes in Si"
    E. Kaxiras and K.C. Pandey, Phys. Rev. B 38, 12736 (1988).


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