Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation

We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave basis. For these materials, we generate {\it ab initio} pseudopotentials treating as valence states the outermost two shells of atomic orbitals, rather than only the outermost valence shell as in traditional pseudopotential calculations. The resulting direct and indirect energy gaps are compared with experimental measurements and with previous calculations based on pseudopotential and ``all-electron'' approaches. Our results show that, contrary to recent claims, self-energy effects due to semicore states on the band gaps can be well accounted for in the standard valence-only pseudopotential formalism.Comment: 6 pages, 3 figures, submitted to Phys. Rev.

Low-Energy Charge-Density Excitations in MgB2_{2}: Striking Interplay between Single-Particle and Collective Behavior for Large Momenta

A sharp feature in the charge-density excitation spectra of single-crystal MgB$_{2}$, displaying a remarkable cosine-like, periodic energy dispersion with momentum transfer ($q$) along the $c^{*}$-axis, has been observed for the first time by high-resolution non-resonant inelastic x-ray scattering (NIXS). Time-dependent density-functional theory calculations show that the physics underlying the NIXS data is strong coupling between single-particle and collective degrees of freedom, mediated by large crystal local-field effects. As a result, the small-$q$ collective mode residing in the single-particle excitation gap of the B $\pi$ bands reappears periodically in higher Brillouin zones. The NIXS data thus embody a novel signature of the layered electronic structure of MgB$_{2}$.Comment: 5 pages, 4 figures, submitted to PR

A screening method for mild cognitive impairment in elderly individuals combining bioimpedance and MMSE

We investigated a screening method for mild cognitive impairment (MCI) that combined bioimpedance features and the Korean Mini-Mental State Examination (K-MMSE) score. Data were collected from 539 subjects aged 60 years or older at the Gwangju Alzheimer’s & Related Dementias (GARD) Cohort Research Center, A total of 470 participants were used for the analysis, including 318 normal controls and 152 MCI participants. We measured bioimpedance, K-MMSE, and the Seoul Neuropsychological Screening Battery (SNSB-II). We developed a multiple linear regression model to predict MCI by combining bioimpedance variables and K-MMSE total score and compared the model’s accuracy with SNSB-II domain scores by the area under the receiver operating characteristic curve (AUROC). We additionally compared the model performance with several machine learning models such as extreme gradient boosting, random forest, support vector machine, and elastic net. To test the model performances, the dataset was divided into a training set (70%) and a test set (30%). The AUROC values of SNSB-II scores were 0.803 in both sexes, 0.840 for males, and 0.770 for females. In the combined model, the AUROC values were 0.790 (0.773) for males (and females), which were significantly higher than those from the model including MMSE scores alone (0.723 for males and 0.622 for females) or bioimpedance variables alone (0.640 for males and 0.615 for females). Furthermore, the accuracies of the combined model were comparable to those of machine learning models. The bioimpedance-MMSE combined model effectively distinguished the MCI participants and suggests a technique for rapid and improved screening of the elderly population at risk of cognitive impairment

Larotrectinib efficacy and safety in TRK fusion cancer: An expanded clinical dataset showing consistency in an age and tumor agnostic approach

Background: TRK fusion cancer results from gene fusions involving NTRK1, NTRK2 or NTRK3. Larotrectinib, the first selective TRK inhibitor, has demonstrated an overall response rate (ORR) of 75% with a favorable safety profile in the first 55 consecutively enrolled adult and pediatric patients with TRK fusion cancer (Drilon et al.,NEJM2018). Here, we report the clinical activity of larotrectinib in an additional 35 TRK fusion cancer patients and provide updated follow-up of the primary analysis set (PAS) of 55 patients as of 19thFeb 2018. Methods: Patients with TRK fusion cancer detected by molecular profiling from 3 larotrectinib clinical trials (NCT02122913, NCT02637687, and NCT02576431) were eligible.Larotrectinib was administered until disease progression, withdrawal, or unacceptable toxicity. Disease status was assessed using RECIST version 1.1. Results: As of Feb 2018, by independent review, 6 PRs in the PAS deepened to CRs. The median duration of response (DoR) and progression-free survival in the PAS had still not been reached, with 12.9 months median follow-up. At 1 year, 69% of responses were ongoing, 58% of patients remained progression-free and 90% of patients were alive. An additional 19 children and 25 adults (age range, 0.1-78 years) with TRK fusion cancer were enrolled after the PAS, and included cancers of the salivary gland, thyroid, lung, colon, melanoma, sarcoma, GIST and congenital mesoblastic nephroma. In 35 evaluable patients, the ORR by investigator assessment was 74% (5 CR, 21 PR, 6 SD, 2 PD, 1 not determined). In these patients, with median follow-up of 5.5 months, median DoR had not yet been reached, and 88% of responses were ongoing at 6 months, consistent with the PAS. Adverse events (AEs) were predominantly grade 1, with dizziness, increased AST/ALT, fatigue, nausea and constipation the most common AEs reported in ≥ 10% of patients. No AE of grade 3 or 4 related to larotrectinib occurred in more than 5% of patients. Conclusions: TRK fusions are detected in a broad range of tumor types. Larotrectinib is an effective age- and tumor-agnostic treatment for TRK fusion cancer with a positive safety profile. Screening patients for NTRK gene fusions in solid- and brain tumors should be actively considered

Origin of localization in Ti-doped Si

Intermediate band semiconductors hold the promise to significantly improve the efficiency of solar cells but only if the intermediate impurity band is metallic. We apply a recently developed first principles method to investigate the origin of electron localization in Ti doped Si, a promising candidate for intermediate band solar cells. We compute the critical Ti concentration and compare it against the available experimental data. Although Anderson localization is often overlooked in the context of intermediate band solar cells, our results show that in Ti doped Si it plays a more important role in the metal insulator transition than Mott localization. To this end we have devised a way to gauge the relative strengths of these two localization mechanisms that can be applied to study localization in doped semiconductors in general. Our findings have important implications for the theory of intermediate band solar cells

Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable to Ab Initio Theory

On the basis of a new ab initio, all-electron response scheme, formulated within time-dependent density-functional theory, we solve the puzzle posed by the anomalous dispersion of the plasmon linewidth in K. The key damping mechanism is shown to be decay into particle-hole pairs involving empty states of d-symmetry. While the effect of many-particle correlations is small, the correlations built into the "final-state" -d-bands play an important, and novel, role ---which is related to the phase-space complexity associated with these flat bands. Our case study of plasmon lifetime in K illustrates the importance of ab initio paradigms for the study of excitations in correlated-electron systems.Comment: 12 pages, 4 figures, for html browsing see http://web.utk.edu/~weik