We consider the effects of a non-muffin-tin charge density in the multiple-scattering method. The study is carried out by means of a parametrized electronic density, which is used in a variational expression for the energy of the molecular system. We show that, at least in two situations, ...
网络释义 1. 糕模势 晶体学翻译M-26|晶体学英语词汇翻译... ... 糕模近似 muffin-tin approximation糕模势muffin-tin potential灭音器 muffler ... www.scientrans.com|基于3个网页
We present the formalism and demonstrate the use of the overlapping muffin-tin approximation (OMTA). This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron potentials of this form, the standard multiple-scattering methods...
Once such an approximation is made, it is no longer clear that the mean density of states $〈\\ensuremath{ho}(E)〉$ can be expressed in terms of just the quantities ${\\ensuremath{\\delta}}_{l}(E)$. [Physically, the decoupling may introduce a spurious overlap of the potentials ...
We scrutinise the muffin-tin approximation and the screening within the framework of the Exact Muffin-Tin Orbitals method in the case of cubic and tetragonal crystal symmetries. Systematic total energy calculations are carried out for the Bain path including the body-centred cubic and face-centred ...
In the present work the linear Muffin-tin orbital method (LMTO) is studied. In applying this method to the calculations of some molecules, the parameters have been carefully chosen, the effects of the choice of parameters on the self-convergence and the final results have been investigated. ...
The implications of this approach to electronic exchange and correlation have been obscured by the almost universal use of the muffin‐tin approximation in the application of multiple scattering theory. This paper contends that an understanding of the sources of the efficiency of multiple scattering ...
The effect of removing the muffin-tin approximation in a relativistic-augmented-plane-wave calculation of the electronic structure of Nb is described. The most significant effect found is that two experimentally observed orbits occur in a fully non-muffin-tin relativistic calculation which are not pre...
Two methods, the finite-difference method (FDM) and the multiple scattering method within the muffin-tin approximation (MST-MT), have been used to ... O Bunau,Rose Marie Galera,Y Joly,... - 《Physical Review B Condensed Matter》 被引量: 5发表: 2010年 加载更多研究...
The implications of this approach to electronic exchange and correlation have been obscured by the almost universal use of the muffin-tin approximation in the application of multiple scattering theory. This paper contends that an understanding of the sources of the efficiency of multiple scattering ...