Dynamical Multiple-Timestepping Methods for Overcoming the Half-Period Time Step Barrier

Current molecular dynamic simulations of biomolecules using multiple time steps to update the slowingly changing force are hampered by an instability occuring at time step equal to half the period of the fastest vibrating mode. This has became a critical barrier preventing the long time simulation of biomolecular dynamics. Attemps to tame this instability by altering the slowly changing force and efforts to damp out this instability by Langevin dynamics do not address the fundamental cause of this instability. In this work, we trace the instability to the non-analytic character of the underlying spectrum and show that a correct splitting of the Hamiltonian, which render the spectrum analytic, restores stability. The resulting Hamiltonian dictates that in additional to updating the momentum due to the slowly changing force, one must also update the position with a modified mass. Thus multiple-timestepping must be done dynamically.Comment: 10 pages, 2 figures, submitted to J. Chem. Phy

Exploring Contractor Renormalization: Tests on the 2-D Heisenberg Antiferromagnet and Some New Perspectives

Contractor Renormalization (CORE) is a numerical renormalization method for Hamiltonian systems that has found applications in particle and condensed matter physics. There have been few studies, however, on further understanding of what exactly it does and its convergence properties. The current work has two main objectives. First, we wish to investigate the convergence of the cluster expansion for a two-dimensional Heisenberg Antiferromagnet(HAF). This is important because the linked cluster expansion used to evaluate this formula non-perturbatively is not controlled by a small parameter. Here we present a study of three different blocking schemes which reveals some surprises and in particular, leads us to suggest a scheme for defining successive terms in the cluster expansion. Our second goal is to present some new perspectives on CORE in light of recent developments to make it accessible to more researchers, including those in Quantum Information Science. We make some comparison to entanglement-based approaches and discuss how it may be possible to improve or generalize the method.Comment: Completely revised version accepted by Phy Rev B; 13 pages with added material on entropy in COR

Higher-order splitting algorithms for solving the nonlinear Schr\"odinger equation and their instabilities

Since the kinetic and the potential energy term of the real time nonlinear Schr\"odinger equation can each be solved exactly, the entire equation can be solved to any order via splitting algorithms. We verified the fourth-order convergence of some well known algorithms by solving the Gross-Pitaevskii equation numerically. All such splitting algorithms suffer from a latent numerical instability even when the total energy is very well conserved. A detail error analysis reveals that the noise, or elementary excitations of the nonlinear Schr\"odinger, obeys the Bogoliubov spectrum and the instability is due to the exponential growth of high wave number noises caused by the splitting process. For a continuum wave function, this instability is unavoidable no matter how small the time step. For a discrete wave function, the instability can be avoided only for \dt k_{max}^2{<\atop\sim}2 \pi, where $k_{max}=\pi/\Delta x$.Comment: 10 pages, 8 figures, submitted to Phys. Rev.

The Complete Characterization of Fourth-Order Symplectic Integrators with Extended-Linear Coefficients

The structure of symplectic integrators up to fourth-order can be completely and analytical understood when the factorization (split) coefficents are related linearly but with a uniform nonlinear proportional factor. The analytic form of these {\it extended-linear} symplectic integrators greatly simplified proofs of their general properties and allowed easy construction of both forward and non-forward fourth-order algorithms with arbitrary number of operators. Most fourth-order forward integrators can now be derived analytically from this extended-linear formulation without the use of symbolic algebra.Comment: 12 pages, 2 figures, submitted to Phys. Rev. E, corrected typo

Quantum Statistical Calculations and Symplectic Corrector Algorithms

The quantum partition function at finite temperature requires computing the trace of the imaginary time propagator. For numerical and Monte Carlo calculations, the propagator is usually split into its kinetic and potential parts. A higher order splitting will result in a higher order convergent algorithm. At imaginary time, the kinetic energy propagator is usually the diffusion Greens function. Since diffusion cannot be simulated backward in time, the splitting must maintain the positivity of all intermediate time steps. However, since the trace is invariant under similarity transformations of the propagator, one can use this freedom to "correct" the split propagator to higher order. This use of similarity transforms classically give rises to symplectic corrector algorithms. The split propagator is the symplectic kernel and the similarity transformation is the corrector. This work proves a generalization of the Sheng-Suzuki theorem: no positive time step propagators with only kinetic and potential operators can be corrected beyond second order. Second order forward propagators can have fourth order traces only with the inclusion of an additional commutator. We give detailed derivations of four forward correctable second order propagators and their minimal correctors.Comment: 9 pages, no figure, corrected typos, mostly missing right bracket

Interpolation in non-positively curved K\"ahler manifolds

We extend to any simply connected K\"ahler manifold with non-positive sectional curvature some conditions for interpolation in $\mathbb{C}$ and in the unit disk given by Berndtsson, Ortega-Cerd\`a and Seip. The main tool is a comparison theorem for the Hessian in K\"ahler geometry due to Greene, Wu and Siu, Yau.Comment: 9 pages, Late

Delayed Airway Obstruction after Internal Jugular Venous Catheterization in a Patient with Anticoagulant Therapy

Delayed onset of neck hematoma following central venous catheterization without arterial puncture is uncommon. Herein, we present a patient who developed a delayed neck hematoma after repeated attempts at right internal jugular venous puncture and subsequent enoxaparin administration. Progressive airway obstruction occurred on the third day after surgery. Ultrasound examination revealed diffuse hematoma of the right neck, and fibreoptic examination of the airway revealed pharyngeal edema. After emergent surgical removal of the hematoma, the patient was extubated uneventfully

Community Mapping & QGIS. A climate and disaster risk mapping toolkit for local communities

This tool-kit was developed under the EUGCCA project implemented by the Pacific Centre for Environment & Sustainable Development. It aims to empower local people to understand, make better decisions and better represent themselves to local governments and NGO’s. It will also train users to collect and transfer data to GIS file format and keep data in communities. Lastly, the tool-kit will train users on skills to visually represent their data to highlight issues, risks etc.This tool-kit falls within the Participatory GIS (PGIS) framework which focuses on direct community involvement in knowledge creation through GIS technologies. This document will accompany provided free open source software, shapefiles and georeferenced images. The tools included are: QGIS, Apache Open Office and VLC. In addition to this video tutorials, shapefiles and georeferenced datasets are provided to assist users.The tools and methods has been successfully piloted in three communities in Fiji.It has also been trialed with 30 participants that gave feedback and evaluated the tool-kit as a whole