Tight Binding through Structural Disorder: Mechanism and Application

Practical application of zone-folding concepts in tight-binding calculations

Practical application of zone-folding concepts in tight-binding calculations" (2005). Birck and NCN Publications. Paper 204. Modern supercell algorithms, such as those used in treating arrays of quantum dots or alloy calculations, are often founded upon local basis representations. Such local basis representations are numerically efficient, allow considerations of systems consisting of millions...

Analytic environment-dependent tight-binding bond integrals: application to MoSi2.

We present the first derivation of explicit analytic expressions for the environmental dependence of the sigma, pi, and delta bond integrals within the orthogonal two-center tight-binding approximation by using the recently developed bond-order potential theory to invert the nonorthogonality matrix. We illustrate the power of this new formalism by showing that it not only captures the transfera...

Practical application of zne-folding concepts in tight-binding calculations

Rationalizing Tight Ligand Binding through Cooperative Interaction Networks

Small modifications of the molecular structure of a ligand sometimes cause strong gains in binding affinity to a protein target, rendering a weakly active chemical series suddenly attractive for further optimization. Our goal in this study is to better rationalize and predict the occurrence of such interaction hot-spots in receptor binding sites. To this end, we introduce two new concepts into ...

Ab initio tight binding

Empirical tight binding has proven to be very popular in recent years on account of its computational efficiency and accuracy. However, it has limitations, notably the difficulties associated with fitting parameters and improving models when the desired accuracy cannot be achieved. In the light of this, a number of efforts have been made to derive tight-binding models from first principles. Her...