Symmetry-adapted real-space density functional theory for cylindrical geometries: application to large X (X=C, Si, Ge, Sn) nanotubes

We present a symmetry-adapted real-space formulation of Kohn-Sham density functional theory for cylindrical geometries and apply it to the study of large X (X=C, Si, Ge, Sn) nanotubes. Specifically, starting from the Kohn-Sham equations posed on all of space, we reduce the problem to the fundamental domain by incorporating cyclic and periodic symmetries present in the angular and axial directions of the cylinder, respectively. We develop a high-order finite-difference parallel implementation of this formulation, and verify its accuracy against established planewave and real-space codes. Using this implementation, we study the band structure and bending properties of X nanotubes and Xene sheets, respectively. Specifically, we first show that zigzag and armchair X nanotubes with radii in the range 1 to 5 nm are semiconducting. In particular, we find an inverse linear dependence of the bandgap with respect to the radius for all nanotubes, other than the armchair and zigzag type III carbon variants, for which we find an inverse quadratic dependence. Next, we exploit the connection between cyclic symmetry and uniform bending deformations to calculate the bending moduli of Xene sheets in both zigzag and armchair directions. We find Kirchhoff-Love type bending behavior for all sheets, with graphene and stanene possessing the largest and smallest moduli, respectively. In addition, other than graphene, the sheets demonstrate significant anisotropy, with larger bending moduli along the armchair direction. Finally, we demonstrate that the proposed approach has very good parallel scaling and is highly efficient, enabling ab initio simulations of unprecedented size for systems with a high degree of cyclic symmetry. In particular, we show that even micron-sized nanotubes can be simulated with modest computational effort.Comment: 24 pages, 8 figures, 4 table

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure problems. In this work, we propose a simple generalization of DIIS in which Pulay extrapolation is performed at periodic intervals rather than on every self-consistent field iteration, and linear mixing is performed on all other iterations. We demonstrate through numerical tests on a wide variety of materials systems in the framework of density functional theory that the proposed generalization of Pulay's method significantly improves its robustness and efficiency.Comment: Version 2 (with minor edits from version 1

Generalized Emission Functions for Photon Emission from Quark-Gluon Plasma

The Landau-Pomeranchuk-Migdal effects on photon emission from the quark gluon plasma have been studied as a function of photon mass, at a fixed temperature of the plasma. The integral equations for the transverse vector function (${\bf \tilde{f}(\tilde{p}_\perp)}$) and the longitudinal function ($\tilde{g}({\bf \tilde{p}_\perp})$) consisting of multiple scattering effects are solved by the self consistent iterations method and also by the variational method for the variable set \{$p_0,q_0,Q^2$\}, considering the bremsstrahlung and the $\bf aws$ processes. We define four new dynamical scaling variables, $x^b_T$,$x^a_T$,$x^b_L$,$x^a_L$ for bremsstrahlung and {\bf aws} processes and analyse the transverse and longitudinal components as a function of \{$p_0,q_0,Q^2$\}. We generalize the concept of photon emission function and we define four new emission functions for massive photon emission represented by $g^b_T$, $g^a_T$, $g^b_L$, $g^a_L$. These have been constructed using the exact numerical solutions of the integral equations. These four emission functions have been parameterized by suitable simple empirical fits. In terms of these empirical emission functions, the virtual photon emission from quark gluon plasma reduces to one dimensional integrals that involve folding over the empirical $g^{b,a}_{T,L}$ functions with appropriate quark distribution functions and the kinematic factors. Using this empirical emission functions, we calculated the imaginary part of the photon polarization tensor as a function of photon mass and energy.Comment: In nuclear physics journals and arxiv listings, my name used to appear as S.V.S. Sastry. Hereafter, my name will appear as, S.V. Suryanarayan

Stable Non-BPS States and Their Holographic Duals

Stable non-BPS states can be constructed and studied in a variety of contexts in string theory. Here we review some interesting constructions that arise from suspended and wrapped branes. We also exhibit some stable non-BPS states that have holographic duals.Comment: 10 pages, LaTeX, 10 .eps figures (included); based on a talk given at Strings 2000, Michiga

Total cross sections for neutron-nucleus scattering

Systematics of neutron scattering cross sections on various materials for neutron energies up to several hundred MeV are important for ADSS applications. Ramsauer model is well known and widely applied to understand systematics of neutron nucleus total cross sections. In this work, we examined the role of nuclear effective radius parameter (r$_0$) on Ramsauer model fits of neutron total cross sections. We performed Ramsauer model global analysis of the experimental neutron total cross sections reported by W. P. Abfalterer, F. B. Bateman, {\it et. al.,}, from 20MeV to 550MeV for nuclei ranging from Be to U . The global fit functions which can fit total cross section data over periodic table are provided along with the required global set of parameters. The global fits predict within $\pm 8$ deviation to data, showing the scope for improvement. It has been observed that a finer adjustment of r$_0$ parameter alone can give very good Ramsauer model description of neutron total scattering data within $\pm 4$ deviation. The required r$_0$ values for Ramsauer model fits are shown as a function of nuclear mass number and an empirical formula is suggested for r$_0$ values as a function of mass number. In optical model approach for neutron scattering, we have modified the real part of Koning-Deleroche potentails to fit the neutron total cross sections using SCAT2 code. The modified potentails have a different energy dependence beyond 200MeV of neutron energy and fit the total cross sections from Al to Pb.Comment: 9 pages, 20figures, Poster number ND-1457, ND2010 Conference in Kore

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to: 1) compute a set of vectors that span the occupied subspace of the Hamiltonian; 2) reduce subspace diagonalization to just partially occupied states; and 3) obtain those states in an efficient, scalable manner via an inner Chebyshev-filter iteration. By reducing the necessary computation to just partially occupied states, and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the Discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 seconds on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 hours (of wall time).Comment: Resubmitted version (version 2