Real-space electronic-structure calculations with timesaving double-grid technique

Abstract

We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve norm-conserving pseudopotentials, solving Poisson equations, and treating models which have specific periodicities, while keeping a high degree of accuracy. Since real-space methods are inherently local, they have a lot of advantages in applicability and flexibility compared with the conventional plane-wave approach, and promise to be well suited for large and accurate {\it ab initio} calculations. In order to demonstrate the potential power of these techniques, we present several applications for electronic structure calculations of atoms, molecules and a helical nanotube.

20 pages and 8 figures

References in corpus (4)

• Real space finite difference method for conductance calculations
• First-Principles Study on Electron-Conduction Properties of Helical Gold Nanowires
• First-principles study on dielectric properties of NaCl crystal and ultrathin NaCl films under finite external electric field
• First-principles study on field evaporation of surface atoms from W(011) and Mo(011) surfaces

Cited by in corpus (25)

• RESCU: a Real Space Electronic Structure Method
• First-Principles Study on Electron-Conduction Properties of C${}_{60}$ Chains
• Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals
• First-Principles Study for Evidence of Low Interface Defect Density at Ge/GeO${}_2$ Interfaces
• First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme
• All-electron quantum Monte Carlo with Jastrow single determinant Ansatz: application to the sodium dimer
• First-Principles Study on Leakage Current through Si/SiO${}_2$ Interface
• Intrinsic origin of electron scattering at 4H-SiC(0001)/SiO${}_2$
• Real-space method for first-principles electron-transport calculations: self-energy terms of electrodes for large systems
• Improvement of accuracy of wave-function-matching method for transport calculation
• New structural model for GeO2/Ge interface: A first-principles study
• First-Principles Study on Structural Properties of GeO${}_2$ and SiO${}_2$ under Compression and Expansion Pressure
• Efficient O($N$) divide-conquer method with localized natural orbitals
• Fully spin-dependent transport of triangular graphene flakes
• First-principles calculation of electronic polarization of III-V nanotubes
• Efficient calculation of the Green's function in scattering region for electron-transport simulations
• First-principles calculation method for electron transport based on grid Lippmann-Schwinger equation
• First-principles study on scanning tunneling microscopy images of hydrogen-terminated Si(110) surfaces
• First-principles study of tunnel current between scanning tunneling microscopy tip and hydrogen-adsorbed Si(001) surface
• Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules
• Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO${}_2$ interface after NO annealing
• Theoretical investigation of vacancy related defects at 4H-SiC(000$\bar{1}$)/SiO${}_2$ interface after wet oxidation
• First-principles study on atomic configuration of electron-beam irradiated C${}_{60}$ clusters
• A Symmetry-based Decomposition Approach to Eigenvalue Problems: Formulation, Discretization, and Implementation
• First-principles calculation of scattering potentials of Si-Ge and Sn-Ge dimers on Ge(001) surfaces