Beyond density functional theory: the domestication of nonlocal potentials

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned. This review summarizes motivation for extending current DFT to include nonlocal one-electron potentials, and proposes methodology for implementation of the theory. The theoretical model, orbital functional theory (OFT), is shown to be exact in principle for the general N-electron problem. In practice it must depend on a parametrized correlation energy functional. Functionals are proposed suitable for short-range Coulomb-cusp correlation and for long-range polarization response correlation. A linearized variational cellular method (LVCM) is proposed as a common formalism for molecules and solids. Implementation of nonlocal potentials is reduced to independent calculations for each inequivalent atomic cell.Comment: Accepted for publication in Modern Physics Letters B (2004

The Application of Project Management Standards and Success Factors to the Development of a Project Management Assessment Tool

AbstractIn spite of all that is known about project management best practices, they are often absent from typical construction projects. This has motivated our interest in developing a tool to assess construction project management practices, focusing on the assessment of individual project practices. We will also explore project outcomes and their correlation with project management practices-potentially identifying project management value. Previous efforts have addressed project management assessment. The paper describes examples that assess an individual's project management skills and approaches that examine the project management competencies of organizations. In contrast to these, our focus is on assessing the project management practices that have been implemented for specific construction projects. A central component of any assessment scheme is the identification of specific elements to be assessed (the assessment “targets”). We intend to draw heavily upon established project management standards and project success factors from previous research to provide the specific targets and benchmarks to be assessed. These include the Project Management Body of Knowledge (PMBOK) by the PM Institute, the IPMA Competence Baseline (ICB) by the International PM Association, ISO 9000, and Prince2 by The Office of Government Commerce UK. This paper describes how these standards are integrated into the project management assessment tool. It discusses the theoretical foundations for the project management assessment tool and the methodologies used for developing the tool and for applying the tool to specific project situations

Transient rectification of Brownian diffusion with asymmetric initial distribution

In an ensemble of non-interacting Brownian particles, a finite systematic average velocity may temporarily develop, even if it is zero initially. The effect originates from a small nonlinear correction to the dissipative force, causing the equation for the first moment of velocity to couple to moments of higher order. The effect may be relevant when a complex system dissociates in a viscous medium with conservation of momentum

Multiconfiguration electron density function for the ATSP2K-package

A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in second quantized coupled tensorial form for exploring the atomic spherical symmetry. The calculation of its expectation value is performed using the angular momentum theory in orbital, spin, and quasispin spaces, adopting a generalized graphical technique. The natural orbitals are evaluated from the diagonalization of the density matrix

Exploring Biorthonormal Transformations of Pair-Correlation Functions in Atomic Structure Variational Calculations

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of CSFs, many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the MCHF method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double- excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional CAS-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations

On the Reduction in Accuracy of Finite Difference Schemes on Manifolds without Boundary

We investigate error bounds for numerical solutions of divergence structure linear elliptic PDEs on compact manifolds without boundary. Our focus is on a class of monotone finite difference approximations, which provide a strong form of stability that guarantees the existence of a bounded solution. In many settings including the Dirichlet problem, it is easy to show that the resulting solution error is proportional to the formal consistency error of the scheme. We make the surprising observation that this need not be true for PDEs posed on compact manifolds without boundary. By carefully constructing barrier functions, we prove that the solution error achieved by a scheme with consistency error $\mathcal{O}(h^\alpha)$ is bounded by $\mathcal{O}(h^{\alpha/(d+1)})$ in dimension $d$. We also provide a specific example where this predicted convergence rate is observed numerically. Using these error bounds, we further design a family of provably convergent approximations to the solution gradient.Comment: 28 pages, 7 figure

Efficient Algorithm for Asymptotics-Based Configuration-Interaction Methods and Electronic Structure of Transition Metal Atoms

Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact Schr\"odinger eigenstates in the limit of fixed electron number and large nuclear charge. Here we develop, implement, and apply to 3d transition metal atoms an efficient and accurate algorithm for asymptotics-based CI. Efficiency gains come from exact (symbolic) decomposition of the CI space into irreducible symmetry subspaces at essentially linear computational cost in the number of radial subshells with fixed angular momentum, use of reduced density matrices in order to avoid having to store wavefunctions, and use of Slater-type orbitals (STO's). The required Coulomb integrals for STO's are evaluated in closed form, with the help of Hankel matrices, Fourier analysis, and residue calculus. Applications to 3d transition metal atoms are in good agreement with experimental data. In particular we reproduce the anomalous magnetic moment and orbital filling of Chromium in the otherwise regular series Ca, Sc, Ti, V, Cr.Comment: 14 pages, 1 figur

MAPPER, a low-level geographic information system

A Low-Level Geographic Information System (LL-GIS) was developed to provide a simple low-cost mapping program which can be executed in any personal computer, by individuals with different levels of knowledge in computing. MAPPER is an add-on module of FishBase - a global database with key information on the biology of fish - where it creates on-screen maps with information on biodiversity and the occurrence of species. In another application, MAPPER is used to display and analyzed geographical information on the Philippines

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of the electronic structure of solids with the screened-exchange local density approximation. Details of the formalism, which is based on the method of Massidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for the unscreened Hartree-Fock exchange are given. The results for the transition-energy and structural properties of several test cases are presented. Results of calculations of the Cu electric-field gradient in Cu2O are also presented, and it is shown that the hybrid functionals are much more accurate than the standard local-density or generalized gradient approximations