METHODOLOGY

In our group, we use first-principles computational methods to understand the structural and electronic properties of materials. These are based on the density functional theory (DFT) in the local density approximation (LDA).  Our computational tool is the linearized muffin-tin orbital method both within the atomic-sphere approximation (ASA) and full potential (FP) method. Further, a Hubbard U correction has been added to account for strongly-correlated d- and f-states in the so-called LDA+U approach. This program also can calculate properties such as non-linear optical response.

The LMTO method relies on separating space into muffin-tin spheres surrounding the atomic positions and regions between these spheres.  The wave functions are expanded in both regions about each atomic site.  The crystal potential follows that of the atomic sphere in the ASA approximation while the interstitial part is fully considered in the FP method. These methods are truly ab intio since the only input necessary is the atomic positions and the crystal structure to solve the Schrodinger equations.


Further information about the LMTO method can be found at the link below

Documentation for Mark van Schilfgaarde's LMTO codes

---

Please send comments and suggestions to paul.larson@case.edu