Real-Space Adaptive-Coordinate Electronic Structure Calculations
arXiv:mtrl-th/9506005 · doi:10.1103/PhysRevB.52.R2229
Abstract
We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in generalized curvilinear coordinates and solved self-consistently by means of an iterative approach. The Poisson equation is solved in real space using the Multigrid algorithm. We implemented the method on a massively parallel computer, and applied it to the calculation of the equilibrium geometry and harmonic vibrational frequencies of the CO_2, CO, N_2 and F_2 molecules, yielding excellent agreement with the results of accurate quantum chemistry and Local Density Functional calculations.
4 pages, uuencoded PostScript file
References in corpus (1)
Cited by in corpus (29)
- Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
- Real-Space Mesh Techniques in Density Functional Theory
- Multiresolution analysis of electronic structure: semicardinal and wavelet bases
- Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
- Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in TDDFT
- A novel multigrid method for electronic structure calculations
- Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
- Three real-space discretization techniques in electronic structure calculations
- Real-space electronic-structure calculations with timesaving double-grid technique
- Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations
- Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
- Real space finite difference method for conductance calculations
- Coarse-graining Kohn-Sham Density Functional Theory
- Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals
- Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures
- Adaptive coordinate, real-space electronic structure calculations on parallel computers
- Symmetry-adapted real-space density functional theory for cylindrical geometries: application to large X (X=C, Si, Ge, Sn) nanotubes
- HARES: an efficient method for first-principles electronic structure calculations of complex systems
- Multielectron effects in high harmonic generation in N2 and benzene: simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions
- Efficient Real Space Solution of the Kohn-Sham Equations with Multiscale Techniques
- Evaluation of Exchange-Correlation Energy, Potential, and Stress
- A Real-Space Full Multigrid study of the fragmentation of Li11+ clusters
- Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
- Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
- Optimized local basis set for Kohn-Sham density functional theory
- Pseudopotential density functional treament of atoms and molecules in cartesian coordinate grid
- M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations
- Partition of unity finite element method for quantum mechanical materials calculations
- Fiend -- Finite Element Quantum Dynamics