D
Daniel Sánchez-Portal
Researcher at Spanish National Research Council
Publications - 216
Citations - 23871
Daniel Sánchez-Portal is an academic researcher from Spanish National Research Council. The author has contributed to research in topics: Density functional theory & Scanning tunneling microscope. The author has an hindex of 53, co-authored 211 publications receiving 20921 citations. Previous affiliations of Daniel Sánchez-Portal include Autonomous University of Madrid & University of Illinois at Urbana–Champaign.
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The SIESTA method for ab initio order-N materials simulation
José M. Soler,Emilio Artacho,Julian D. Gale,Alberto García,Javier Junquera,Javier Junquera,Pablo Ordejón,Daniel Sánchez-Portal +7 more
TL;DR: In this paper, a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals, was developed and implemented.
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Density-functional method for very large systems with LCAO basis sets
TL;DR: In this article, a linear scaling, fully self-consistent density-functional method for performing first-principles calculations on systems with a large number of atoms, using standard norm-conserving pseudopotentials and flexible linear combinations of atomic orbitals (LCAO) basis sets, was implemented.
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Numerical atomic orbitals for linear-scaling calculations
TL;DR: In this paper, the performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules, with the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear scaling calculations.
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Linear-scaling ab-initio calculations for large and complex systems
TL;DR: A brief review of the Siesta project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms as discussed by the authors.
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Ab initio structural, elastic, and vibrational properties of carbon nanotubes
TL;DR: In this article, the structural, elastic, and vibrational properties of single-wall carbon nanotubes with different radii and chiralities were investigated using pseudopotential-density-functional theory, which allows calculations on systems with a large number of atoms per cell.