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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Periodic Linear Combination of Atomic Orbitals and Order‐ N Methods
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Two classes of multisecant methods for nonlinear acceleration
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Recent progress with large‐scale ab initio calculations: the CONQUEST code
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octopus:a tool for the application of time‐dependent density functional theory
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Finite Difference Schemes and Block Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids
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Modern Software Tools for Scientific Computing
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Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
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B-splines and NURBS based finite element methods for Kohn–Sham equations
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Large-scale ab initio calculations based on three levels of parallelization
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Large-scale ab initio simulations based on systematically improvable atomic basis
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ABINIT: First-principles approach to material and nanosystem properties
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Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators
inferredcites →https://doi.org/10.1016/j.cpc.2016.09.020openalex-snapshot
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
inferredcites →https://doi.org/10.1016/j.cplett.2012.10.090openalex-snapshot
Optimized purification for density matrix calculation
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On spectral quadrature for linear-scaling Density Functional Theory
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Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations
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Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
inferredcites →https://doi.org/10.1016/j.jcp.2006.03.017openalex-snapshot
Self-consistent-field calculations using Chebyshev-filtered subspace iteration
inferredcites →https://doi.org/10.1016/j.jcp.2009.11.038openalex-snapshot
A massively-parallel electronic-structure calculations based on real-space density functional theory
inferredcites →https://doi.org/10.1016/j.jcp.2011.03.018openalex-snapshot
A mesh-free convex approximation scheme for Kohn–Sham density functional theory
inferredcites →https://doi.org/10.1016/j.jcp.2011.12.043openalex-snapshot
A Kohn–Sham equation solver based on hexahedral finite elements
inferredcites →https://doi.org/10.1016/j.jcp.2012.04.036openalex-snapshot
Higher-order adaptive finite-element methods for orbital-free density functional theory
inferredcites →https://doi.org/10.1016/j.jcp.2014.06.056openalex-snapshot
Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn–Sham equation
inferredcites →https://doi.org/10.1016/j.jcp.2014.07.006openalex-snapshot
Augmented Lagrangian formulation of orbital-free density functional theory
inferredcites →https://doi.org/10.1016/j.jcp.2015.12.027openalex-snapshot
Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
inferredcites →https://doi.org/10.1016/j.jmps.2009.10.002openalex-snapshot
Non-periodic finite-element formulation of Kohn–Sham density functional theory
inferredcites →https://doi.org/10.1016/j.jmps.2012.09.002openalex-snapshot
Coarse-graining Kohn–Sham Density Functional Theory
inferredcites →https://doi.org/10.1016/s0009-2614(98)01324-4openalex-snapshot
Spectral difference methods for solving differential equations
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New algebraic formulation of density functional calculation
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Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers
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Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
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First-principles computation of material properties: the ABINIT software project
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The Art of Molecular Dynamics Simulation
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Approximate density functional theory as a practical tool in molecular energetics and dynamics
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Density Functional Theory of Electronic Structure
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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
inferredcites →https://doi.org/10.1039/c5cp02561copenalex-snapshot
High order forces and nonlocal operators in a Kohn–Sham Hamiltonian
inferredcites →https://doi.org/10.1063/1.1839852openalex-snapshot
Introducing ONETEP : Linear-scaling density functional simulations on parallel computers
inferredcites →https://doi.org/10.1063/1.2949547openalex-snapshot
Daubechies wavelets as a basis set for density functional pseudopotential calculations
inferredcites →https://doi.org/10.1088/0034-4885/75/3/036503openalex-snapshot
\mathcal{O}(N) methods in electronic structure calculations
inferredcites →https://doi.org/10.1090/s0025-5718-1965-0178586-1openalex-snapshot
An Algorithm for the Machine Calculation of Complex Fourier Series
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-snapshot
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.31.1770openalex-snapshot
Simplified method for calculating the energy of weakly interacting fragments
inferredcites →https://doi.org/10.1103/physrevb.39.12520openalex-snapshot
Tight-binding models and density-functional theory
inferredcites →https://doi.org/10.1103/physrevb.39.5819openalex-snapshot
Finite-element method for electronic structure
inferredcites →https://doi.org/10.1103/physrevb.43.1993openalex-snapshot
Efficient pseudopotentials for plane-wave calculations
inferredcites →https://doi.org/10.1103/physrevb.45.13244openalex-snapshot
Accurate and simple analytic representation of the electron-gas correlation energy
inferredcites →https://doi.org/10.1103/physrevb.52.5573openalex-snapshot
Electronic-structure calculations based on the finite-element method
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.54.14362openalex-snapshot
Real-space multigrid-based approach to large-scale electronic structure calculations
inferredcites →https://doi.org/10.1103/physrevb.59.12352openalex-snapshot
Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
inferredcites →https://doi.org/10.1103/physrevb.71.113101openalex-snapshot
Real-space formulation of the electrostatic potential and total energy of solids
inferredcites →https://doi.org/10.1103/physrevb.78.075109openalex-snapshot
Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems
inferredcites →https://doi.org/10.1103/physrevb.82.205115openalex-snapshot
Real-space electronic structure calculations with full-potential all-electron precision for transition metals
inferredcites →https://doi.org/10.1103/physrevlett.45.566openalex-snapshot
Ground State of the Electron Gas by a Stochastic Method
inferredcites →https://doi.org/10.1103/physrevlett.48.1425openalex-snapshot
Efficacious Form for Model Pseudopotentials
inferredcites →https://doi.org/10.1103/physrevlett.71.1808openalex-snapshot
Wavelets in electronic structure calculations
inferredcites →https://doi.org/10.1103/physrevlett.72.1240openalex-snapshot
Finite-difference-pseudopotential method: Electronic structure calculations without a basis
inferredcites →https://doi.org/10.1103/physrevlett.82.5016openalex-snapshot
Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
inferredcites →https://doi.org/10.1103/revmodphys.61.689openalex-snapshot
The density functional formalism, its applications and prospects
inferredcites →https://doi.org/10.1103/revmodphys.64.1045openalex-snapshot
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
inferredcites →https://doi.org/10.1103/revmodphys.71.1085openalex-snapshot
Linear scaling electronic structure methods
inferredcites →https://doi.org/10.1103/revmodphys.71.267openalex-snapshot
Multiresolution analysis of electronic structure: semicardinal and wavelet bases
inferredcites →https://doi.org/10.1103/revmodphys.87.897openalex-snapshot
Density functional theory: Its origins, rise to prominence, and future
inferredcites →https://doi.org/10.1137/0712047openalex-snapshot
Solution of Sparse Indefinite Systems of Linear Equations
inferredcites →https://doi.org/10.1137/120880604openalex-snapshot
Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
inferredcites →https://doi.org/10.1137/s1064827500366124openalex-snapshot
Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
inferredcites →https://doi.org/10.1145/321296.321305openalex-snapshot
Iterative Procedures for Nonlinear Integral Equations
inferredcites →https://doi.org/10.1147/rd.521.0137openalex-snapshot
Architecture of Qbox: A scalable first-principles molecular dynamics code
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A brief introduction to the ABINIT software package
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An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Uniform Electron Gas and sp-Bonded Metals
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Density Functional Theory: Foundations
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The Kohn–Sham Auxiliary System
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Functionals for Exchange and Correlation I
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Functionals for Exchange and Correlation II
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Electronic Structure of Atoms
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Augmented Functions: Linear Methods
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Locality and Linear-Scaling O(N) Methods
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Quantum Molecular Dynamics (QMD)
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Energy and Stress Densities
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Alternative Force Expressions
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Scattering and Phase Shifts
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Violation of the Cauchy–Born rule in multi-principal element alloys
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On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH
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Toward first principles-based simulations of dense hydrogen
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Efficient real space formalism for hybrid density functionals
inferred← citeshttps://doi.org/10.1063/5.0249729openalex-snapshot
Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state
inferred← citeshttps://doi.org/10.1063/5.0293995openalex-snapshot
Real-space Hubbard-corrected density functional theory
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A Time-Dependent Random State Approach for Large-Scale Density Functional Calculations
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Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method
inferred← citeshttps://doi.org/10.1088/1361-651x/acdf06openalex-snapshot
Roadmap on electronic structure codes in the exascale era
inferred← citeshttps://doi.org/10.1088/1361-6528/aba2a2openalex-snapshot
Bending moduli for forty-four select atomic monolayers from first principles
inferred← citeshttps://doi.org/10.1088/1361-6528/abf59copenalex-snapshot
Torsional moduli of transition metal dichalcogenide nanotubes from first principles
inferred← citeshttps://doi.org/10.1088/1361-6528/ac1a90openalex-snapshot
Torsional strain engineering of transition metal dichalcogenide nanotubes: an ab initio study
inferred← citeshttps://doi.org/10.1088/1361-6528/aca4d6openalex-snapshot
On the bending of rectangular atomic monolayers along different directions: an ab initio study
inferred← citeshttps://doi.org/10.1088/2516-1075/ae9ae4openalex-snapshot
Assessing the suitability of the Thomas–Fermi– λ von Weizsäcker density functional for itinerant magnetism
inferred← citeshttps://doi.org/10.1098/rspa.2026.0015openalex-snapshot
Generalization of Stoney’s equation for flexoelectric thin films on elastic substrates
inferred← citeshttps://doi.org/10.1103/97k3-sfywopenalex-snapshot
Ab initio study of strain-driven vacancy clustering in aluminum
inferred← citeshttps://doi.org/10.1103/physrevb.100.125143openalex-snapshot
Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes
inferred← citeshttps://doi.org/10.1103/physrevb.103.035101openalex-snapshot
Real-space density functional theory adapted to cyclic and helical symmetry: Application to torsional deformation of carbon nanotubes
inferred← citeshttps://doi.org/10.1103/physrevb.105.195141openalex-snapshot
Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain
inferred← citeshttps://doi.org/10.1103/physrevb.110.155157openalex-snapshot
Accelerating ab initio real-space electronic structure calculations for low-dimensional materials using an atom-sphere grid truncation method
inferred← citeshttps://doi.org/10.1103/physrevb.111.035101openalex-snapshot
Fast and scalable finite-element based approach for density functional theory calculations using projector augmented wave method
inferred← citeshttps://doi.org/10.1103/physrevb.111.195129openalex-snapshot
Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
inferred← citeshttps://doi.org/10.1103/physreve.108.045302openalex-snapshot
Calculation of phonons in real-space density functional theory
inferred← citeshttps://doi.org/10.1103/physrevmaterials.3.063801openalex-snapshot
Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors
inferred← citeshttps://doi.org/10.1103/physrevmaterials.7.l063001openalex-snapshot
Solving the electronic structure problem for over 100 000 atoms in real space
inferred← citeshttps://doi.org/10.1109/scw63240.2024.00059openalex-snapshot
Ensemble Simulations on Leadership Computing Systems
inferred← citeshttps://doi.org/10.1140/epjb/s10051-021-00272-yopenalex-snapshot
Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
inferred← citeshttps://doi.org/10.1140/epjb/s10051-022-00319-8openalex-snapshot
Strain engineering of Janus transition metal dichalcogenide nanotubes: an ab initio study
inferred← citeshttps://doi.org/10.1140/epjb/s10051-023-00507-0openalex-snapshot
Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes
inferred← citeshttps://doi.org/10.1557/s43577-026-01117-8openalex-snapshot
Multiscale modeling of materials and neural operators
inferred← citeshttps://doi.org/10.2139/ssrn.3525135openalex-snapshot
Influence of Thermomechanical Loads on the Energetics of Precipitation in Magnesium Aluminum Alloys
inferred← citeshttps://doi.org/10.2139/ssrn.7079740openalex-snapshot
Matrix-Free Relaxation Method for Real Space Ground State Solution of Schr\"odinger Equation
inferred← citeshttps://doi.org/10.3390/applmech3030061openalex-snapshot
Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory
inferred← citeshttps://doi.org/10.4208/cicp.oa-2020-0020openalex-snapshot
A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations
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