# 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

#### 137 Citations

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#### References

SHOWING 1-10 OF 16 REFERENCES

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

- Mathematics
- 1999

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 an… Expand

‘‘Ab initio’’ liquid water

- Chemistry
- 1993

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 electronic… Expand

A hybrid Gaussian and plane wave density functional scheme

- Chemistry
- 1997

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 the… Expand

Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals

- Chemistry
- 1996

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 the… Expand

The water dimer interaction energy: Convergence to the basis set limit at the correlated level

- Chemistry
- 1997

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 perturbation… Expand

Projector augmented-wave method.

- Physics, Medicine
- Physical review. B, Condensed matter
- 1994

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

- Chemistry
- 1992

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 on… Expand

Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids.

- Materials Science, Physics
- Physical review letters
- 1996

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.

- Physics, Medicine
- Physical review. B, Condensed matter
- 1988

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

- Chemistry
- 1996

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 the… Expand