Abstract:
A new approach based on the completely orthogonalized plane waves (COPW) formalizm is developed in the pseudopotential theory. Utilizing of the complete and orthonormalized basis for the eigenvalue problem solution is the most principled peculiarity of the COPW method. The COPW method allows to perform the similarity transformation of the Schrödinger equation and obtain the rigorous WCOPWWCOPW pseudopotential definition. The explicit expressions of WCOPW formfactors are presented and analyzed. The peculiarities and advantages of the COPW approach in comparison with the conventional pseudopotential theory methods are discussed in detail.
Citation:
T. Bryk, Z. Gurskii, “A new completely orthogonalized plane waves formalizm in the pseudopotential theory”, TMF, 96:3 (1993), 473–481; Theoret. and Math. Phys., 96:3 (1993), 1092–1098
This publication is cited in the following 1 articles:
S. V. Syrotyuk, Yu. E. Kynash, I. S. Sobchuk, “The Exact Formula for an Energy Band Spectrum Gradient within the New Completely Orthogonalized Plane Wave Method”, phys. stat. sol. (b), 200:1 (1997), 129