Introducing ONETEP: linear-scaling density functional simulations on parallel computers
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Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides: multiscale theoretical simulationsInterrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinityHow Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferaseDensity functional theory in the solid state.First-principle simulations of electronic structure in semicrystalline polyethylene.Silicon and germanium nanocrystals: properties and characterization."Janus" cyclic peptides: a new approach to amyloid fibril inhibition?Performance analysis of electronic structure codes on HPC systems: a case study of SIESTABiomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningInfluence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys.Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves.Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering.Enzyme informatics.In silico three-dimensional pharmacophores for aiding the discovery of the Pfmrk (Plasmodium cyclin-dependent protein kinases) specific inhibitors for the therapeutic treatment of malaria.Perspective: Methods for large-scale density functional calculations on metallic systems.Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations.Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals.Driving electrocatalytic activity by interface electronic structure control in a metalloprotein hybrid catalyst for efficient hydrogen evolution.Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes.Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures.Natural bond orbital analysis in the ONETEP code: applications to large protein systems.Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.Self-assembled quantum dots in a nanowire system for quantum photonics.Linear-scaling time-dependent density-functional theory in the linear response formalism.Partitioning scheme for density functional calculations of extended systems.A variational method for density functional theory calculations on metallic systems with thousands of atoms.Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations.DGDFT: A massively parallel method for large scale density functional theory calculations.Overlapping fragments method for electronic structure calculation of large systems.Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.Polymorphism of dislocation core structures at the atomic scale.Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.A study of the dense uniform electron gas with high orders of coupled cluster.Distance dependent photoacoustics revealed through DNA nanostructures.
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P2860
Introducing ONETEP: linear-scaling density functional simulations on parallel computers
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2005 nî lūn-bûn
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2005 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի փետրվարին հրատարակված գիտական հոդված
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2005年の論文
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2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
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2005年论文
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Introducing ONETEP: linear-scaling density functional simulations on parallel computers
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Introducing ONETEP: linear-scaling density functional simulations on parallel computers
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Introducing ONETEP: linear-scaling density functional simulations on parallel computers
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Introducing ONETEP: linear-scaling density functional simulations on parallel computers
@ast
Introducing ONETEP: linear-scaling density functional simulations on parallel computers
@en
Introducing ONETEP: linear-scaling density functional simulations on parallel computers
@nl
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Introducing ONETEP: linear-scaling density functional simulations on parallel computers
@ast
Introducing ONETEP: linear-scaling density functional simulations on parallel computers
@en
Introducing ONETEP: linear-scaling density functional simulations on parallel computers
@nl
P3181
P356
P1476
Introducing ONETEP: linear-scaling density functional simulations on parallel computers
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P2093
Chris-Kriton Skylaris
Mike C Payne
P3181
P356
10.1063/1.1839852
P407
P577
2005-02-22T00:00:00Z