Direct Minimization Generating Electronic States with Proper Occupation Numbers

We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a consequence, this approach enables us to determine the electronic structure of metallic systems to a high degree of accuracy without the aid of level broadening of the Fermi-distribution function. The efficiency of the method is illustrated by calculating the ground-state energy of C$_2$ and Si$_2$ molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure

The incidence, clonal origin and secretory nature of serum paraproteins in chronic lymphocytic leukaemia

Immuno-isoelectric focusing (IIEF) showed a 61% incidence of serum paraproteinaemia in 56 patients with chronic lymphocytic leukaemia (CLL). A strong correlation between the serum paraprotein heavy chain isotypes and those of the cytoplasmic heavy chain immunoglobulins was observed with no discrepancy noted in light chain expression. Density gradient ultracentrifugation analysis of selected sera containing monoclonal IgM showed that the IgM paraproteins were mostly 19S, secretory IgM but one patient was found to have both 19S and 8S monoclonal IgM. When the cellular origin of the IgM and IgD paraproteins found in one patient was investigated, both paraproteins were found to share the same idiotype and originate from the neoplastic clone. These findings confirm the view that there is an incomplete maturation block in chronic lymphocytic leukaemia and that in vivo secretion of paraproteins by the neoplastic cells is a relatively common occurrence

Sedimentary control on the formation of a multi-superimposed gas system in the development of key layers in the sequence framework

Based on core observations, well logs and test results of siderite-bearing mudstone from the Benxi Formation to the Member 2 of the Shanxi Formations in the Linxing block, northeastern Ordos Basin, a logging identification model for siderite-bearing mudstone (key layer) was established. The porosity characteristics and sealing property were quantitatively evaluated by logging data. Sedimentary control on the formation of multi-superimposed gas-bearing system in the development of key layers in the sequence framework was also discussed. The results showed that the siderite-bearing mudstone has obvious logging response characteristics, e.g., high photoelectric absorption cross-section index (PE), high density (DEN), high amplitude natural gamma ray (GR), low acoustic (AC), low resistivity (M2RX) and low neutron porosity (CNCF). The quantitatively evaluated results of the porosity characteristics and sealing property for the key layer showed that the key layer has the characteristics of low porosity (with an average of 1.20 percent), low permeability (with an average of 2.29 × 10μm), and high breakthrough pressure (with an average of 12.32 MPa) in the study area. This layer acts as an impermeable gas barrier in a multi-superimposed gas system. The results also indicated that the material composition of the multi-superimposed gas-bearing system can be established by the sequence stratigraphic framework. The sedimentary evolution results in a cyclic rhythm of material composition vertically. The spatial distribution of the corresponding transgressive event layer near the maximum flooding surface (MFS) in the sequence framework restricts the spatial distribution of the key layer with high breakthrough pressure and low porosity, which constitutes the gas-bearing system boundary. The siderite-bearing mudstone formed near the MFS in the second-order sequence and constitutes a stable comparison of the first-order gas-bearing system boundary, which has a wide range of regional distribution and stable thickness. The siderite-bearing mudstone formed near the MFS in the third-order sequence is often incompletely preserved due to the late (underwater) diversion channel erosion and cutting. This layer forms the coal-bearing reservoirs, which we termed as a second-order gas-bearing system in adjacent third-order sequences to form a uniform gas-bearing system