Doubly Screened Coulomb Correction Approach for Strongly Correlated Systems.

Strongly correlated systems containing d/f electrons present a challenge to conventional density functional theory such as the local density approximation or generalized gradient approximation. We developed a doubly screened Coulomb correction (DSCC) approach to perform on-site Coulomb interaction correction for strongly correlated materials. The on-site Coulomb interaction between localized d/f electrons is self-consistently determined from a model dielectric function that includes both the static dielectric and Thomas-Fermi screening.

Atomic force microscopy for revealing micro/nanoscale mechanics in tumor metastasis: from single cells to microenvironmental cues.

Mechanics are intrinsic properties which appears throughout the formation, development, and aging processes of biological systems. Mechanics have been shown to play important roles in regulating the development and metastasis of tumors, and understanding tumor mechanics has emerged as a promising way to reveal the underlying mechanisms guiding tumor behaviors. In particular, tumors are highly complex diseases associated with multifaceted factors, including alterations in cancerous cells, tissues, and organs as well as microenvironmental cues, indicating that investigating tumor mechanics on multiple levels is significantly helpful for comprehensively understanding the effects of mechanics on tumor progression.

Local screened Coulomb correction approach to strongly correlated d-electron systems.

Materials with open-shell d or f-electrons are of great importance for their intriguing electronic, optical, and magnetic properties. Often termed as strongly correlated systems, they pose great challenges for first-principles studies based on density-functional theory (DFT) in the local density approximation or generalized gradient approximation (GGA). The DFT plus the Hubbard U correction (DFT + U) approach, which is widely used in first-principles studies of strongly correlated systems, depends on the local Coulomb interaction parameters (the Hubbard U and the Hund exchange J) that are often chosen empirically, which significantly limits its predictive capability.

[Stability of a winter wheat population with high yield and high resource use efficiency].

Using the winter wheat cultivar Tainong 18 as the experimental material, we analyzed yield stability from 2012 to 2016 under three different treatments: T(following typical local field management practices), T(high-yield: high nitrogen and water were supplied to foster high grain yield), and T(high-yield, high-efficiency: optimized field management including increasing plant density, reducing nitrogen input and delaying of the sowing date). Yield related phenotypic traits, including the number of ears on the main stem and tillers, leaf area index (LAI), photosynthetically active radiation (PAR) interception, dry matter accumulation and distribution, as well as grain yield, were analyzed over four seasons to determine their relationships with annual radiation, accumulated temperature and precipitation. We then determined grain yield stability for each of the three treatments.

Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors.

First-principles prediction of electronic band structures of materials is crucial for rational material design, especially in solar-energy-related materials science. Hybrid functionals that mix the Hartree-Fock exact exchange with local or semilocal density functional approximations have proven to be accurate and efficient alternatives to more sophisticated Green's function-based many-body perturbation theory. The optimal fraction of the exact exchange, previously often treated as an empirical parameter, is closely related to the screening strength of the system under study.

The local projection in the density functional theory plus U approach: A critical assessment.

Density-functional theory plus the Hubbard U correction (DFT + U) method is widely used in first-principles studies of strongly correlated systems, as it can give qualitatively (and sometimes, semi-quantitatively) correct description of energetic and structural properties of many strongly correlated systems with similar computational cost as local density approximation or generalized gradient approximation. On the other hand, the DFT + U approach is limited both theoretically and practically in several important aspects. In particular, the results of DFT + U often depend on the choice of local orbitals (the local projection) defining the subspace in which the Hubbard U correction is applied.

[Effects of cultivation patterns on the radiation use and grain yield of winter wheat].

Taking winter wheat cultivar 'Tainong 18' as test material, this paper set three treatments, local farmer's traditional cultivation pattern (FP), super high yield pattern (SH) and high yield high efficiency pattern ( HH) to investigate the effects of cultivation patterns on the intercepted photosynthetically active radiation (IPAR), PAR use efficiency (RUE), dry matter (DM) accumulation, harvest index (HI), grain yield and fertilizers' partial factor productivity (PFP) in 2012-2013. The results showed that IPAR, RUE and DM accumulation of the total growth stage and grain yield under SH pattern were significantly higher than those under FP pattern. IPAR of the total growth stage under HH pattern was lower than that under FP pattern, but RUE, DM accumulation and HI were significantly higher than that under FP pattern, so grain yield was higher than that under FP pattern.

Effects of temperature and cellular interactions on the mechanics and morphology of human cancer cells investigated by atomic force microscopy.

Cell mechanics plays an important role in cellular physiological activities. Recent studies have shown that cellular mechanical properties are novel biomarkers for indicating the cell states. In this article, temperature-controllable atomic force microscopy (AFM) was applied to quantitatively investigate the effects of temperature and cellular interactions on the mechanics and morphology of human cancer cells.

Theoretical studies of the work functions of Pd-based bimetallic surfaces.

Work functions of Pd-based bimetallic surfaces, including mainly M/Pd(111), Pd/M, and Pd/M/Pd(111) (M = 4d transition metals, Cu, Au, and Pt), are studied using density functional theory. We find that the work function of these bimetallic surfaces is significantly different from that of parent metals. Careful analysis based on Bader charges and electron density difference indicates that the variation of the work function in bimetallic surfaces can be mainly attributed to two factors: (1) charge transfer between the two different metals as a result of their different intrinsic electronegativity, and (2) the charge redistribution induced by chemical bonding between the top two layers.

Nanoscale monitoring of drug actions on cell membrane using atomic force microscopy.

Knowledge of the nanoscale changes that take place in individual cells in response to a drug is useful for understanding the drug action. However, due to the lack of adequate techniques, such knowledge was scarce until the advent of atomic force microscopy (AFM), which is a multifunctional tool for investigating cellular behavior with nanometer resolution under near-physiological conditions. In the past decade, researchers have applied AFM to monitor the morphological and mechanical dynamics of individual cells following drug stimulation, yielding considerable novel insight into how the drug molecules affect an individual cell at the nanoscale.

Drift compensation and faulty display correction in robotic nano manipulation.

Random drift and faulty visual display are the main problems in Atomic Force Microscopy (AFM) based robotic nanomanipulation. As far as we know, there are no effective methods available to solve these problems. In this paper, an On-line Sensing and Display (OSD) method is proposed to solve these problems.

Detecting CD20-rituximab specific interactions on lymphoma cells using atomic force microscopy.

Elucidating the underlying mechanisms of cell physiology is currently an important research topic in life sciences. Atomic force microscopy methods can be used to investigate these molecular mechanisms. In this study, single-molecule force spectroscopy was used to explore the specific recognition between the CD20 antigen and anti-CD20 antibody Rituximab on B lymphoma cells under near-physiological conditions.