PAMELA: An Open-Source Software Package for Calculating Nonlocal Exact Exchange Effects on Electron Gases in Core-Shell Nanowires

We present a new pseudospectral approach for incorporating many-body, nonlocal exact exchange interactions to understand the formation of electron gases in core-shell nanowires. Our approach is efficiently implemented in the open-source software package PAMELA (Pseudospectral Analysis Method with Exchange & Local Approximations) that can calculate electronic energies, densities, wavefunctions, and band-bending diagrams within a self-consistent Schrodinger-Poisson formalism. The implementation of both local and nonlocal electronic effects using pseudospectral methods is key to PAMELA's efficiency, resulting in significantly reduced computational effort compared to finite-element methods. In contrast to the new nonlocal exchange formalism implemented in this work, we find that the simple, conventional Schrodinger-Poisson approaches commonly used in the literature (1) considerably overestimate the number of occupied electron levels, (2) overdelocalize electrons in nanowires, and (3) significantly underestimate the relative energy separation between electronic subbands. In addition, we perform several calculations in the high-doping regime that show a critical tunneling depth exists in these nanosystems where tunneling from the core-shell interface to the nanowire edge becomes the dominant mechanism of electron gas formation. Finally, in order to present a general-purpose set of tools that both experimentalists and theorists can easily use to predict electron gas formation in core-shell nanowires, we document and provide our efficient and user-friendly PAMELA source code that is freely available at http://alum.mit.edu/www/usagiComment: Accepted by AIP Advance

Analysis of Combustion Instability in Liquid Fuel Rocket Motors

The development of a technique to be used in the solution of nonlinear velocity-sensitive combustion instability problems is described. The orthogonal collocation method was investigated. It found that the results are heavily dependent on the location of the collocation points and characteristics of the equations, so the method was rejected as unreliabile. The Galerkin method, which has proved to be very successful in analysis of the pressure sensitive combustion instability was found to work very well. It was found that the pressure wave forms exhibit a strong second harmonic distortion and a variety of behaviors are possible depending on the nature of the combustion process and the parametric values involved. A one-dimensional model provides further insight into the problem by allowing a comparison of Galerkin solutions with more exact finite-difference computations

The (20)Ne interaction in extended matter

Although heavy ion transport theory is developed to a relatively advanced stage, the present limitation in biomedical and electronic applications is the uncertainty in nuclear fragmentation parameters. The present status on Ne-20 beams is discussed and useful formulae are presented for future use in analysis of beam transport experiments

The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails

In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a stringent test of density functional theory (DFT) methods. Within their study, the authors examined various DFT methods and concluded that "all DFT functionals commonly used today, including hybrid functionals with exact exchange, fail to predict a stable charge-localized state." This surprising conclusion is based on the authors' use of a self-interaction correction (namely, complex-valued Perdew-Zunger Self-Interaction Correction (PZ-SIC)) to DFT, which appears to give excellent agreement with experiment and other wavefunction-based benchmarks. Since the publication of this recent communication, the same DMP+ molecule has been cited in numerous subsequent studies as a prototypical example of the importance of self-interaction corrections for accurately calculating other chemical systems. In this correspondence, we have carried out new high-level CCSD(T) analyses on the DMP+ cation to show that DFT actually performs quite well for this system (in contrast to their conclusion that all DFT functionals fail), whereas the PZ-SIC approach used by Weber et al. is the outlier that is inconsistent with the high-level CCSD(T) (coupled-cluster with single and double excitations and perturbative triples) calculations. Our new findings and analysis for this system are briefly discussed in this correspondence.Comment: Accepted by Nature Communication

Association of antihypertensive monotherapy with serum sodium and potassium levels in Chinese patients

<b>Background</b> International guidelines on management of hypertension recommend any major classes of antihypertensive drugs. However, the low prescribing rate of thiazides has been attributed to concerns about electrolyte disturbances and studies between antihypertensive drug classes and hyponatremia/hypokalemia among Chinese patients were scarce. <p></p> <b>Methods</b> From clinical databases we included 2,759 patients who received their first-ever antihypertensive monotherapy from January 2004 to June 2007 in a large territory of Hong Kong. We studied the plasma sodium and potassium levels 8 weeks after prescriptions and factors associated with hyponatremia and hypokalemia by multivariable regression analyses. <p></p> <b>Results</b> Among major antihypertensive drug classes, thiazide users had the lowest sodium level (139.6 mEq/l, 95% confidence interval (CI) 139.3, 140.0, P < 0.001) and patients-prescribed calcium channel blockers (CCBs; 3.92 mEq/l, 95% CI 3.89, 3.95) or thiazide diuretics (3.99 mEq/l, 95% CI 3.93, 4.04) had the lowest potassium levels (P < 0.001). Multivariate analysis reported that advanced age (>/=70 years, odds ratio (OR) 7.49, 95% CI 2.84, 19.8, P < 0.001), male gender (OR 2.38, 95% CI 1.45, 3.91, P < 0.001), and thiazide users (OR 2.42, 95% CI 1.29, 4.56, P = 0.006) were significantly associated with hyponatremia, while renin-angiotensin system (RAS) (OR 0.31, 95% CI 0.13, 0.73, P = 0.008) and beta-blockers (BBs) (OR 0.35, 95% CI 0.23, 0.54, P < 0.001) users were less likely to present with hypokalemia. However, the proportions having normonatremic (95.1%) and normokalemic (89.4%) levels were high. <p></p> <b>Conclusions</b> In view of the low prevalence of hyponatremia and hypokalemia associated with thiazides, physicians should not be deterred from prescribing thiazide diuretics as first-line antihypertensive agents as recommended by most international guidelines