23 results on '"Skylaris, Chris-Kriton"'
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2. Electrochemistry from first-principles in the grand canonical ensemble
3. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
4. The ONETEP linear-scaling density functional theory program
5. Erratum: “Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon” [J. Chem. Phys. 127, 164712 (2007)]
6. Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports
7. Mutually polarizable QM/MM model within situoptimized localized basis functions
8. Surface reconstruction amendment to the intrinsic sampling method
9. Unexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase width
10. Electronic annealing Fermi operator expansion for DFT calculations on metallic systems
11. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
12. Perspective: Methods for large-scale density functional calculations on metallic systems
13. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
14. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
15. 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
16. Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations
17. A variational method for density functional theory calculations on metallic systems with thousands of atoms
18. Pulay forces from localized orbitals optimized in situ using a psinc basis set
19. Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules
20. Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
21. Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon
22. IntroducingONETEP: Linear-scaling density functional simulations on parallel computers
23. Preconditioned iterative minimization for linear-scaling electronic structure calculations
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