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Literature DB >> 21693870

The SIESTA method; developments and applicability.

Emilio Artacho¹, E Anglada, O Diéguez, J D Gale, A García, J Junquera, R M Martin, P Ordejón, J M Pruneda, D Sánchez-Portal, J M Soler.

Abstract

Recent developments in and around the SIESTA method of first-principles simulation of condensed matter are described and reviewed, with emphasis on (i) the applicability of the method for large and varied systems, (ii) efficient basis sets for the standards of accuracy of density-functional methods, (iii) new implementations, and (iv) extensions beyond ground-state calculations.

Year: 2008 PMID： 21693870 DOI： 10.1088/0953-8984/20/6/064208

Source DB: PubMed Journal: J Phys Condens Matter ISSN： 0953-8984 Impact factor: 2.333

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Cited

83 in total

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5. Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study.

Authors: Shivani Gupta; Abhishek Kumar Gupta; Mohan L Verma; B K Pandey
Journal: J Mol Model Date: 2021-05-07 Impact factor: 1.810

The SIESTA method; developments and applicability.

1. Differential geometry based solvation model. III. Quantum formulation.

2. Transport engineering design of AND and NOR gates with a 1,4-2-phenyl-dithiolate molecule.

3. Voltage tuning of vibrational mode energies in single-molecule junctions.

4. Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface.

5. Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study.

6. Structure and dynamics of dioxygen bound to cobalt and iron heme.

7. New Class of Molecular Conductance Switches Based on the [1,3]-Silyl Migration from Silanes to Silenes.

8. Reproducibility in the unfolding process of protein induced by an external electric field.

9. Room temperature conductance switching in a molecular iron(iii) spin crossover junction.

10. Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon.