E. Wigner and H. B. Huntington, J. Chem. Phys, vol.3, p.764, 1935.

V. Labet, P. Gonzalez-morelos, R. Hoffmann, and N. W. Ashcroft, J. Chem. Phys, vol.136, p.74501, 2012.

P. Loubeyre, M. Jean-louis, and I. F. Silvera, Phys. Rev. B, vol.43, p.10191, 1991.

I. F. Silvera and R. J. Wijngaarden, Phys. Rev. Lett, vol.47, p.39, 1981.

F. Grazzi, M. Moraldi, and L. Ulivi, Europhys. Lett, vol.68, p.664, 2004.

S. K. Sharma, H. K. Mao, and P. M. Bell, Phys. Rev. Lett, vol.44, p.886, 1980.

S. K. Sharma, H. K. Mao, and P. M. Bell, Phys. Rev. Lett, vol.46, p.1109, 1981.

R. J. Hemley and H. K. Mao, Phys. Rev. Lett, vol.61, p.857, 1988.

C. J. Pickard and R. J. Needs, Nat. Phys, vol.3, p.473, 2007.

V. Labet, R. Hoffmann, and N. W. Ashcroft, J. Chem. Phys, vol.136, p.74502, 2012.

G. Kresse and J. Hafner, Phys. Rev. B, vol.47, p.558, 1993.

G. Kresse and J. Furthmüller, Comput. Mater. Sci, vol.6, p.15, 1996.

G. Kresse and J. Furthmüller, Phys. Rev. B, vol.54, p.11169, 1996.

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, vol.77, p.3865, 1996.

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, vol.78, p.1396, 1997.

P. E. Bloch, Phys. Rev. B, vol.50, p.17953, 1994.

G. Kresse and D. Joubert, Phys. Rev. B, vol.59, p.1758, 1999.

J. M. Macmahon and D. M. Ceperley, Phys. Rev. Lett, vol.106, p.165302, 2011.

H. J. Monkhorst and J. D. Pack, Phys. Rev. B, vol.13, p.5188, 1976.

R. Hoffmann, J. Chem. Phys, vol.39, p.1397, 1963.

G. A. Landrum and W. V. Glassey, BIND (version 3.0). BIND is distributed as part of the YAeHMOP extended Hückel molecular orbital package and is freely available on the

M. J. Frisch, G. W. Trucks, and H. B. Schlegel, GAUSSIAN 03, Revision B.04, 2003.

C. Edmiston and K. Ruedenberg, Rev. Mod. Phys, vol.35, p.4571, 1963.

S. F. Boys, Rev. Mod. Phys, vol.32, p.296, 1960.

J. M. Foster and S. F. Boys, Rev. Mod. Phys, vol.32, p.300, 1960.

J. Pipek and P. Mezey, J. Chem. Phys, vol.90, p.4916, 1989.

W. L. Luken and D. N. Beratan, Theor. Chim. Acta, vol.61, p.265, 1982.

G. Wannier, Phys. Rev, vol.52, p.191, 1937.

M. R. Geller and W. Kohn, Phys. Rev. B, vol.48, p.14085, 1993.

N. W. Ashcroft and N. D. Mermin, Solid State Physics, 1976.

J. R. Yates, X. Wang, D. Vanderbilt, and I. Souza, For some recent developments, see, Phys. Rev. B, vol.75, p.195121, 2007.

R. F. Berger, P. L. Walters, S. Lee, and R. Hoffmann, For a succinct description of the method, and its relationship to perturbed free-electron models, see, Chem. Rev, vol.111, p.4522, 2011.

R. S. Mulliken, J. Chem. Phys, vol.23, p.1833, 1955.

B. Edwards and N. W. Ashcroft, Nature, vol.388, p.652, 1997.

J. S. Tse, D. D. Klug, Y. Yao, Y. L. Page, and J. R. Rodgers, Solid State Commun, vol.145, p.5, 2008.

R. J. Hemley, I. I. Mazin, A. F. Goncharov, and H. Mao, Europhys. Lett, vol.37, p.403, 1997.

G. Menconi and D. J. Tozer, Chem. Phys. Lett, vol.360, p.38, 2002.

,

V. Labet, R. Hoffmann, and N. W. Ashcroft, J. Chem. Phys, vol.136, p.74504, 2012.