Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction

Authors

Yang Yang
Haibo Yu
Darrin York
Qiang Cui
Marcus Elstner

RIS ID

38765

Publication Details

Yang, Y., Yu, H., York, D., Cui, Q. & Elstner, M. (2007). Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111 (42), 10861-10873.