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In "Fusion of the LAPW and LMTO methods" (DOI:10.1103/PhysRevB.81.125117), we have developed a new method, named as the PMT method, to solve one-body problem. It is a linearized method which utilizes not only the augmented plane wave (APW), but also the muffin-tin orbitals (MTO) simultaneously as basis. Our recent improvements make the method rather robust and accurate. Without fine tunings of parameters in the MTO basis, we can apply the method not only to solids, but also to molecules. We can perform accurate calculations with the cutoff energy on the APW about 2 to 4Ry, very smaller than the LAPW methods, because the MTO is responsible for local parts (high energy parts) of eigenfunctions. We will show how it works through a systematic study of diatomic molecules. The PMT methods can be a new fundamental for future developments. |
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