Efficient solution of Poisson's equation with free boundary conditions
arXiv:cond-mat/0605371 · doi:10.1063/1.2335442
Abstract
Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a Fast Fourier method, we obtain highly accurate electrostatic potentials for free boundary conditions at the cost of O(N log N) operations, where N is the number of grid points. Thus, with our approach, free boundary conditions are treated as efficiently as the periodic conditions via plane wave methods.
5 pages, 3 figures
References in corpus (2)
Cited by in corpus (43)
- CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
- The physics of streamer discharge phenomena
- Daubechies wavelets as a basis set for density functional pseudopotential calculations
- Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
- Challenges in Large Scale Quantum Mechanical Calculations
- A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
- Large scale and linear scaling DFT with the CONQUEST code
- Efficient and accurate three dimensional Poisson solver for surface problems
- A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
- A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
- Electrostatics of solvated systems in periodic boundary conditions
- Charge Transport in Semiconductors Assembled from Nanocrystals
- A Multi-scale Approach for Simulations of Kelvin Probe Force Microscopy with Atomic Resolution
- Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
- Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions
- A spectral scheme for Kohn-Sham density functional theory of clusters
- A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
- The CECAM Electronic Structure Library and the modular software development paradigm
- Spatially resolved fluorescence of caesium lead halide perovskite supercrystals reveals quasi-atomic behavior of nanocrystals
- The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters
- Accurate and efficient computation of nonlocal potentials based on Gaussian-sum approximation
- Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitals
- A geometric multigrid library for quadtree/octree AMR grids coupled to MPI-AMRVAC
- FLAME: a library of atomistic modeling environments
- The Reaction Mechanism of the Azide-Alkyne Huisgen Cycloaddition
- Linear scaling approach for atomistic calculation of excitonic properties of 10-million-atom nanostructures
- Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body implementations
- Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
- Efficient Evaluation of Exact Exchange for Periodic Systems via Concentric Atomic Density Fitting
- Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions
- Accurate and Efficient Quantum Computations of Molecular Properties Using Daubechies Wavelet Molecular Orbitals: A Benchmark Study against Experimental Data
- Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory
- Importance of local exact exchange potential in hybrid functionals for accurate excited states
- A Customized 3D GPU Poisson Solver for Free Boundary Conditions
- Nitrogen Doped Graphene Quantum Dots as Possible Substrates to Stabilize Planar Conformer of Au 20 Over its Tetrahedral Conformer: A Systematic DFT Study
- Multipole-Preserving Quadratures for Discretization of Functions in Real-Space Electronic Structure Calculations
- Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures
- Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations
- A GPU accelerated and error-controlled solver for the unbounded Poisson equation in three dimensions
- Fast accurate approximation of convolutions with weakly singular kernel and its applications
- Linear scaling solution of the all-electron Coulomb problem in solids
- Reduction of multivariate mixtures and its applications
- Fast evaluation of interaction integrals for confined systems with machine learning