Non-muffin-tin effects in the Xα treatment of Ne2
✍ Scribed by J.P. Worth; B.I. Dunlap; S.B. Trickey
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 286 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The total ener=g of Ne2 has been calculated in two realizations of the XCY model. Both the full non-muffii-tin correction to the 31s Xa result and a high-precision LCAO Xcc give overbindin,, 0 cor&ming an earlier. less-inclusive result. Local density treatments of exchange and correlation in many-electron systems had their origins in efforts to simplify the Hartree-Fock model for application to solids and, subsequently, large molecules. The discovery [I], some years ago, that the simple Xa! model? yielded crystalline binding energies for the rare gas crystals which were at least qualitatively acceptable was therefore somewhat surprising and controversial. Some misgivings were expressed about the possible introduction of spurious effects because of the use of the auffii-tin (MT) approximation (in the multiple-scattering Xa, or MS X@, scheme). Exploration of this particular difficulty began with a MT calculation on Ne, which showed no binding [3] _ mere followed a calcilation 143 of what were expected to be the dominant contributions to rhe lowest order non-muffin-tin (NMT) correction, namely those terms linear in the hWT charge &(& = p -p, where pis the MT charge; see ref-[43)_ The result was a somewhat overbound molecule, as compared with experiment. Overbinding has also been found in the MT treatment of crystalline Ne [S] , so the two results seemed consistent. However, Danese [6] has recently reported the calculation of lowest-order NMT corrections including all contributions. The effect of including the previously omitted corrections (those second-order in &) was to * Work supported in part by National Science Foundation and American Gas _Assotiation.
📜 SIMILAR VOLUMES
In clinical trials where patients are randomized between two treatment arms, not all patients comply with the treatment they were randomly assigned to. The reasons for (non)compliance may be associated with the outcome variable and thereby act as confounders. The standard way of analysing such trial
The growth of the transverse resistivity just above the transition in BizSr2CaCuzQ \*\* ( BSCCO 2212 ) expitaxial films is studied in the framework of the recent fluctuation model proposed by Ioffe, Larkin, Varlamov and Yu Lu. The effects of different redox thermal treatments on the transverse resis
We have performed molecular orbital calculations to study the relativistic effects on chemical bonding in hexafluoride molecules such as SF,, SeFs, MoF,, TeF,, WFs, and UF6, using the nonrelatiyistic and relativistic discrete-variational XLY methods. The atomionumber dependence of the relativistic e