[1] Hill, J., Subramanian, L. and Maiti, A. (2005) Molecular Modeling Techniques in Material Sciences. Taylor & Francis Group, Boca Raton.
[2] Harbrecht, H. and Randrianarivony, M. (2011) Wavelet BEM on Molecular Surfaces: Solvent Excluded Surfaces. Computing, 92, 335-364.
http://dx.doi.org/10.1007/s00607-011-0147-y
[3] Randrianarivony, M. (2013) On Space Enrichment Estimator for Nonlinear Poisson-Boltzmann. American Institute of Physics, 1558, 2365-2369.
[4] Randrianarivony, M. (2013) Parallel Processing of Analytical Poisson-Boltzmann Using Higher Order FEM. In: Klement, E.P., Borutzky, W., Fahringer, T., Hamza, M.H. and Uskov, V., Eds., Proceeding of Conference “Parallel and Distributed Computing and Networks”, ACTA Press, 455434, 1-6.
[5] Kohn, W. and Sham, L. (1965) Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review, 140, 1133-11388.
http://dx.doi.org/10.1103/PhysRev.140.A1133
[6] Perdew, J. and Wang, Y. (1992) Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy. Physical Review B, 45, 13244.
http://dx.doi.org/10.1103/PhysRevB.45.13244
[7] Suryanarayana, P., Gavini, V., Blesgen, T., Bhattacharya, K. and Ortiz, M. (2010) Non-Periodic Finite-Element Formulation of Kohn-Sham Density Functional Theory. Journal of the Mechanics and Physics of Solids, 58, 256-280.
http://dx.doi.org/10.1016/j.jmps.2009.10.002
[8] Rasmussen, C. and Williams, C. (2006) Gaussian Processes for Machine Learning. The MIT Press, Massachusetts.
[9] Johnson, S. (2010) The NLopt Nonlinear Optimization Package.
http://ab-initio.mit.edu/nlopt
[10] Atomistix ToolKit Version 13.8.0, QuantumWise A/S.
www.quantumwise.com
[11] Brandbyge, M., Mozos, J., Ordejon, P., Taylor, J. and Stokbro, K. (2002) Density-Functional Method for Nonequilibrium Electron Transport. Physical Review B, 65, 165401.
http://dx.doi.org/10.1103/PhysRevB.65.165401
[12] American Mineralogist Crystal Structure Database.
http://rruff.geo.arizona.edu/AMS/