All-electron ab-initio molecular dynamics

@article{Krack2000AllelectronAM,
  title={All-electron ab-initio molecular dynamics},
  author={Matthias Krack and Michele Parrinello},
  journal={Physical Chemistry Chemical Physics},
  year={2000},
  volume={2},
  pages={2105-2112}
}
We present an all-electron implementation of the Gaussian and augmented plane wave density functional method (GAPW method), which allows ab-initio density functional calculations for periodic and non-periodic systems. The GAPW method uses a Gaussian basis set to expand the Kohn–Sham orbitals, whereas an augmented plane wave basis set is introduced as an auxiliary basis set to expand the electronic charge density. The results of the all-electron calculations for a representative set of small… Expand
Grid‐based density functional calculations of many‐electron systems
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). TheExpand
Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory
This paper introduces two developments for the application of plane wave basis sets for accurate molecular calculations. (1) An analytical formula is introduced for the momentum space representationExpand
Ab initio molecular dynamics: basic concepts, current trends and novel applications
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular dynamics (MD) trajectories are generated with forces obtained from accurate 'on the fly' electronic structureExpand
Ab initio molecular dynamics calculations with simple, localized, orthonormal real-space basis sets
Ah initio molecular dynamics, in which finite temperature molecular dynamics is performed with forces obtained from "on the fly" electronic structure calculations, is one of the most widely usedExpand
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
TLDR
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. Expand
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules
TLDR
The Gaussian basis calculations are at least an order of magnitude more efficient than the plane wave/ultrasoft pseudopotential calculations at a similar level of accuracy; the advantage is even larger if the Fourier Transform Coulomb method is used. Expand
Pseudopotential density functional treatment of atoms and molecules in cartesian coordinate grid
Abstract This is a follow-up of our recently proposed work on pseudopotential calculation [A.K. Roy, Int. J. Quant. Chem. 108 (2008) 837] of atoms and molecules within DFT framework, using cartesianExpand
Basic Concepts and Trends in ab Initio Molecular Dynamics
The field of ab initio molecular dynamics, in which finite temperature molecular dynamics trajectories are generated using forces obtained from electronic structure calculations performed “on theExpand
Polarized atomic orbitals for linear scaling methods
We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecularExpand
Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling.
  • P. Behara, M. Dupuis
  • Medicine, Materials Science
  • Physical chemistry chemical physics : PCCP
  • 2019
TLDR
A new computer implementation of electron transfer (ET) theory in extended systems treated by periodic density functional theory (DFT), including the calculation of the electronic coupling transition element VAB is described, which opens up the full characterization of electronTransfer in the solid state. Expand
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 16 REFERENCES
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
Abstract. A new algorithm for density-functional-theory-based ab initio molecular dynamics simulations is presented. The Kohn–Sham orbitals are expanded in Gaussian-type functions and anExpand
‘‘Ab initio’’ liquid water
An ab initio molecular dynamics simulation of liquid water has been performed using density functional theory in the Kohn–Sham formulation and a plane wave basis set to determine the electronicExpand
A hybrid Gaussian and plane wave density functional scheme
A density functional theory-based algorithm for periodic and non-periodic ab initio calculations is presented. This scheme uses pseudopotentials in order to integrate out the core electrons from theExpand
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals
Three frequently used gradient‐corrected density functionals (B, BP, and BLYP) are applied in an ab initio molecular dynamics simulation of liquid water in order to evaluate their performance for theExpand
The water dimer interaction energy: Convergence to the basis set limit at the correlated level
The water dimer interaction energy and its convergence to the basis set limit was investigated, with electron correlation effects treated at the level of second order Mo/ller-Plesset perturbationExpand
Projector augmented-wave method.
  • Blöchl
  • Physics, Medicine
  • Physical review. B, Condensed matter
  • 1994
TLDR
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. Expand
Gaussian density functional calculations on hydrogen-bonded systems
As a test of the applicability of the density functional theory to systems containing hydrogen bonds, linear combination of Gaussian type orbitals-local density calculations have been performed onExpand
Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids.
TLDR
The hydrogenigma is computed for a set of free molecules, for an ionic crystal LiH, and for a H-bonded crystal HF, using density functional theory in the local density approximation, in excellent agreement with experimental data. Expand
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
  • Lee, Yang, Parr
  • Physics, Medicine
  • Physical review. B, Condensed matter
  • 1988
TLDR
Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent. Expand
Nonempirical Calculations of a Hydrated RNA Duplex
We have performed density functional theory based ab initio calculations on the crystal structure of sodium guanylyl-3‘-5‘-cytidine (GpC) nonahydrate. Our calculations are in good agreement with theExpand
...
1
2
...