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Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms
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Ab Initio Study of Screw Dislocations in Mo and Ta: A New Picture of Plasticity in bcc Transition Metals
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The Chemistry of Deformation: How Solutes Soften Pure Metals
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Prediction of Dislocation Cores in Aluminum from Density Functional Theory
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Dislocation Core Energies and Core Fields from First Principles
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Orbital-free density functional theory simulations of dislocations in magnesium
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Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum
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Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
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Orbital-free density functional theory study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminium
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Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate
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Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes
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Molecular Dynamics Modeling of the Structure and Na + -Ion Transport in Na 2 S + SiS 2 Glassy Electrolytes
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Adaptive Finite Element Approximations for Kohn--Sham Models
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Large-scale all-electron density functional theory calculations using an enriched finite-element basis
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Matrix-Free Locally Adaptive Finite Element Solution of Density-Functional Theory With Nonorthogonal Orbitals and Multigrid Preconditioning
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PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures
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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
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Daubechies wavelets as a basis set for density functional pseudopotential calculations
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Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations
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Linear scaling electronic structure methods
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\mathcal{O}(N) methods in electronic structure calculations
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Linear-scaling first-principles molecular dynamics with plane-waves accuracy
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Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations
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Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
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Linear scaling DFT calculations for large tungsten systems using an optimized local basis
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Self-consistent-field calculations using Chebyshev-filtered subspace iteration
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Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory
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Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations
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Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
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Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems
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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
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Dislocation Core Energies and Core Fields from First Principles
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Optimization Algorithm for the Generation of ONCV Pseudopotentials
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