Daubechies wavelets as a basis set for density functional pseudopotential calculations

Abstract

Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free software package. This code shows high systematic convergence properties, very good performances and an excellent efficiency for parallel calculations.

15 pages, 11 figures

References in corpus (2)

• Efficient solution of Poisson's equation with free boundary conditions
• Efficient and accurate three dimensional Poisson solver for surface problems

Cited by in corpus (101)

• Libxc: a library of exchange and correlation functionals for density functional theory
• SIESTA: recent developments and applications
• O(N) methods in electronic structure calculations
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Localized atomic basis set in the projector augmented wave method
• Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
• Accurate and efficient linear scaling DFT calculations with universal applicability
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
• DFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations
• The energy landscape of fullerene materials: a comparison between boron, boron-nitride and carbon
• Daubechies Wavelets for Linear Scaling Density Functional Theory
• Single artificial atoms in silicon emitting at telecom wavelengths
• Challenges in Large Scale Quantum Mechanical Calculations
• Calculations on millions of atoms with DFT: Linear scaling shows its potential
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• Metrics for measuring distances in configuration spaces
• SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
• Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
• A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
• An O(N^3) implementation of Hedin's GW approximation for molecules
• SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
• Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion
• Low-density silicon allotropes for photovoltaic applications
• Wavelet Scattering Regression of Quantum Chemical Energies
• Hard x-ray emission spectroscopy: a powerful tool for the characterization of magnetic semiconductors
• A Multi-scale Approach for Simulations of Kelvin Probe Force Microscopy with Atomic Resolution
• Tensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States
• From plane waves to local Gaussians for the simulation of correlated periodic systems
• Toward III-V/Si co-integration by controlling biatomic steps on hydrogenated Si(001)
• Reducing qubit requirements while maintaining numerical precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach
• An assessment of the structural resolution of various fingerprints commonly used in machine learning
• Induced polarization and electronic properties of carbon doped boron-nitride nanoribbons
• Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions
• A subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
• Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures
• Structural Metastability of Endohedral Silicon Fullerenes
• Real-time Quantum Chemistry
• A spectral scheme for Kohn-Sham density functional theory of clusters
• Linear scaling DFT calculations for large Tungsten systems using an optimized local basis
• Revisiting the domain model for lithium intercalated graphite
• A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
• Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
• The CECAM Electronic Structure Library and the modular software development paradigm
• Next generation extended Lagrangian first principles molecular dynamics
• The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters
• Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires
• Stabilized Quasi-Newton Optimization of Noisy Potential Energy Surfaces
• Selecting Boron Fullerenes by Cage-Doping Mechanisms
• FLAME: a library of atomistic modeling environments
• Computational Physics on Graphics Processing Units
• Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
• Tunable magnetic states in h-BN sheets
• Defect-induced magnetism in graphite through neutron irradiation
• Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
• Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body $G_0{W}_0$ implementations
• Interface identification of the solid electrolyte interphase on graphite
• Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene
• On an economic prediction of the finer resolution level wavelet coefficients in electron structure calculations
• Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
• Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets
• Real-time time-dependent density functional theory using higher order finite element methods
• Thermal and Oxidation Stability of Ti${}_x$W${}_{1-x}$ Diffusion Barriers Investigated by Soft and Hard X-ray Photoelectron Spectroscopy
• Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
• 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
• Finding reaction pathways with optimal atomic index mappings
• Boron aggregation in the ground states of boron-carbon fullerenes
• GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code
• Performance analysis of electronic structure codes on HPC systems: A case study of SIESTA
• A Customized 3D GPU Poisson Solver for Free Boundary Conditions
• Localization of Matrix Factorizations
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations
• Accurate Complex Scaling of Three Dimensional Numerical Potentials
• A hole-Cr${}^{+}$ nano-magnet in a semiconductor quantum dot
• Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances
• Deciphering mechanisms of enhanced-retarded oxygen diffusion in doped Si
• Strain effect and intermixing at the Si surface: A hybrid quantum and molecular mechanics study
• Multipole-Preserving Quadratures for Discretization of Functions in Real-Space Electronic Structure Calculations
• Growth, charge and thermal transport of flowered graphene
• Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra using a Multiresolution Approach
• Pseudo-Fragment Approach for Extended Systems Derived from Linear-Scaling DFT
• Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning
• Direct determination of optimal real-space orbitals for correlated electronic structure of molecules
• Accurate harmonic vibrational frequencies for diatomic molecules via quantum computing
• Locality and Computational Reliability of Linear Response Calculations for Molecular Systems
• SPARC: Simulation Package for Ab-initio Real-space Calculations
• Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations
• Adaptive algorithm for electronic structure calculations using reduction of Gaussian mixtures
• Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
• Basis set generation and optimization in the NISQ era with Quiqbox.jl
• Probing Disorder in 2CzPN using Core and Valence States
• A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
• Basis set convergence of Wilson basis functions for electronic structure
• Structural stability of the $B_{80}$ fullerene against defect formation
• Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
• Partition of unity finite element method for quantum mechanical materials calculations
• A Symmetry-based Decomposition Approach to Eigenvalue Problems: Formulation, Discretization, and Implementation
• Solving One-Electron Systems in a Novel Gaussian-Sinc Mixed Basis Set
• Universal Lattice Basis
• Toward Density Functional Theory on Quantum Computers?