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Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils
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More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
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MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
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Nonorthogonal generalized Wannier function pseudopotential plane-wave method
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Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
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First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure
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The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
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Jacob’s ladder of density functional approximations for the exchange-correlation energy
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Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals
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Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations
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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
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Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
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Effect of the damping function in dispersion corrected density functional theory
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Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Preconditioned iterative minimization for linear-scaling electronic structure calculations
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Property-optimized Gaussian basis sets for molecular response calculations
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Large-Scale Density Functional Theory Transition State Searching in Enzymes
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Hartree-Fock exchange energy of an inhomogeneous electron gas
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Efficient projector expansion for the ab initio LCAO method
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A hybrid Gaussian and plane wave density functional scheme
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Linear-scaling density functional theory using the projector augmented wave method
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site: Free Energies of Binding from DFT Calculations on Entire Proteins
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ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
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Exchange functionals and potentials
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ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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A standard grid for density functional calculations
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