prev
up
next

DFTB: general description

M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, G. Seifert, Self-consistent charge density functional tight-binding method for simulation of complex material properties. Physical Review B 58, 7260 (1998)

Th. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Suhai, R. Scholz, A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biology. Physica Status Solidi (b) 217, 41 (2000)

M. Elstner, Th. Frauenheim, E. Kaxiras, G. Seifert, S. Suhai, A self-consistent charge density-functional based tight-binding scheme for large biomolecules. Physica Status Solidi (b) 217, 357 (2000)

C.Koehler, G. Seifert, U. Gerstmann, M. Elstner, H. Overhof, and T. Frauenheim, Approximate density-functional calculations of spin densities in large molecular systems and complex solids. Physical Chemistry Chemical Physics 3, 5109 (2001)

T. Frauenheim, G. Seifert, M. Elstner, T. Niehaus, C. Kohler, M. Armkreutz, M. Sternberg, Z. Hajnal, A. di Carlo, S. Suhai, Atomistic Simulations of complex materials: ground and excited state properties. Journal of Physics: Condensed Matter 14, 3015 (2002)

SCM Home Page
Quality Software. Quantum Science
*
*
Copyright Terms of UsePrivacy Policy
Home Products Try & Buy Downloads Documentation Support News About SCM Contact
Home     Products     Try & Buy     Downloads     Documentation     Support     News     About SCM     Contact