March 8, 2002Journal of Physics Condensed MatterOpen Access

The SIESTA method forab initioorder-Nmaterials simulation

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Authors

JSJosé M. SolerUniversidad Autónoma de Madrid EAEmilio ArtachoIkerbasque JGJulian D. GaleGoethe University Frankfurt

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Implication

Theoretical model demonstrates linear-scaling electronic structure calculations in extended materials, suggesting viable large-scale structural relaxation and molecular dynamics.

Key Points

Linear-scaling computational efficiency is achieved with a self-consistent density functional method, reproducing exact Kohn-Sham energy and electron density.
Numerical lcao basis set projections onto real-space grids compute Hartree potentials efficiently, scaling required operations linearly with atomic system size.
May enable accurate structural relaxation and molecular dynamics simulations, while localized Wannier-like electron wavefunctions restrict overall memory use.

Cite This Study

Soler et al. (2002) studied this question.

synapsesocial.com/papers/69027ba129206953ba149604 https://doi.org/10.1088/0953-8984/14/11/302

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March 8, 2002Journal of Physics Condensed MatterOpen Access

The SIESTA method forab initioorder-Nmaterials simulation

View Full Paper

Ask AI

Bookmark

Authors

JSJosé M. SolerUniversidad Autónoma de Madrid EAEmilio ArtachoIkerbasque JGJulian D. GaleGoethe University Frankfurt

Discussion

Member takes

Implication

Theoretical model demonstrates linear-scaling electronic structure calculations in extended materials, suggesting viable large-scale structural relaxation and molecular dynamics.

Key Points

Linear-scaling computational efficiency is achieved with a self-consistent density functional method, reproducing exact Kohn-Sham energy and electron density.
Numerical lcao basis set projections onto real-space grids compute Hartree potentials efficiently, scaling required operations linearly with atomic system size.
May enable accurate structural relaxation and molecular dynamics simulations, while localized Wannier-like electron wavefunctions restrict overall memory use.

Cite This Study

Soler et al. (2002) studied this question.

synapsesocial.com/papers/69027ba129206953ba149604 https://doi.org/10.1088/0953-8984/14/11/302

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