Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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Summary
It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms.
- Type
- article
- Published
- 2005-04-15
- Cited by
- 5,137
- References
- 73
- Access
- Open access
- OpenAlex
- https://openalex.org/W2014166972
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:33288961
Keywords
Gaussian, Statistical physics, Plane wave, Plane (geometry), Computational physics
References
- Separable dual-space Gaussian pseudopotentials.
- Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics
- Improved SCF convergence acceleration
- Efficient molecular numerical integration schemes
- An all‐electron numerical method for solving the local density functional for polyatomic molecules
- Fock matrix dynamics
- On first‐row diatomic molecules and local density models
- Evaluation of exchange-correlation energy, potential, and stress
- A dynamical correlation functional
- A Kohn-Sham method involving the direct determination of the Coulomb potential on a numerical grid
- A new parametrization of exchange–correlation generalized gradient approximation functionals
- An efficient orbital transformation method for electronic structure calculations
- Generalized Gradient Approximation Made Simple.
- A New Mixing of Hartree-Fock and Local Density-Functional Theories
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
- Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
- Coulombic potential energy integrals and approximations
- Basis‐set‐free local density‐functional calculations of geometries of polyatomic molecules
- Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory
- New generalized gradient approximation functionals
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- Mechanism of proteolysis in matrix metalloproteinase‐2 revealed by QM/MM modeling
- Reductive Lithiation in the Absence of Aromatic Electron Carriers. A Steric Effect Manifested on the Surface of Lithium Metal Leads to a Difference in Relative Reactivity Depending on Whether the Aromatic Electron Carrier Is Present or Absent.
- Unveiling the Janus-Like Properties of OH(-).
- Gaussian Expansions of Orbitals.
- Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations.
- Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties.
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- Tuning Electron-Phonon Interactions in Nanocrystals through Surface Termination.
- The effect of crystallite size on pressure amplification in switchable porous solids
- Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach.
- Electronic Resonances and Gap Stabilization of Higher Acenes on a Gold Surface.
- Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d
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- Temporal coarse graining of CO2 and N2 diffusion in zeolite NaKA: from the quantum scale to the macroscopic.
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