Project

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Atomic Simulations and Electronic Structure

English title Atomic Simulations and Electronic Structure
Applicant Goedecker Stefan
Number 126514
Funding scheme Project funding (Div. I-III)
Research institution Departement Physik Universität Basel
Institution of higher education University of Basel - BS
Main discipline Condensed Matter Physics
Start/End 01.10.2009 - 30.09.2011
Approved amount 103'079.00
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Keywords (7)

computer simulations; electronic structure; global optimization; algorithms; wavelets; geometry optimization; Pseudopotentials

Lay Summary (German)

Lead
Lay summary
Es sollen Dual Space Gaussian Pseudopotentials generiert werden die weich und transferabel sind. Um dies zu erreichen wird der Fit der Pseudopotentialparameter an mehreren Atomkonfigurationen gemacht und die softness fliesst auch in die penalty Funktion des Fits ein. Die Pseudopotentials werden dann noch in molekularen Rechnungen getestet.
Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

Employees

Publications

Publication
An enhanced splined saddle method
Ghasemi SA, Goedecker S (2011), An enhanced splined saddle method, in JOURNAL OF CHEMICAL PHYSICS, 135(1), 0-1.
Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon
De S, Willand A, Amsler M, Pochet P, Genovese L, Goedecker S (2011), Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon, in PHYSICAL REVIEW LETTERS, 106(22), 0-1.
Low-energy boron fullerenes: Role of disorder and potential synthesis pathways
Pochet P, Genovese L, De S, Goedecker S, Caliste D, Ghasemi SA, Bao K, Deutsch T (2011), Low-energy boron fullerenes: Role of disorder and potential synthesis pathways, in PHYSICAL REVIEW B, 83(8), 0-1.
The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters
De S, Ghasemi SA, Willand A, Genovese L, Kanhere D, Goedecker S (2011), The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters, in JOURNAL OF CHEMICAL PHYSICS, 134(12), 0-1.
Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods
Ghasemi SA, Amsler M, Hennig RG, Roy S, Goedecker S, Lenosky TJ, Umrigar CJ, Genovese L, Morishita T, Nishio K (2010), Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods, in PHYSICAL REVIEW B, 81(21), 0-1.
Structural metastability of endohedral silicon fullerenes
Willand A, Gramzow M, Ghasemi SA, Genovese L, Deutsch T, Reuter K, Goedecker S (2010), Structural metastability of endohedral silicon fullerenes, in PHYSICAL REVIEW B, 81(20), 0-1.

Associated projects

Number Title Start Funding scheme
129612 Structure prediction by global optimization 01.04.2010 Project funding (Div. I-III)
117599 Atomic Simulations and Electronic Structure 01.10.2007 Project funding (Div. I-III)
117599 Atomic Simulations and Electronic Structure 01.10.2007 Project funding (Div. I-III)

Abstract

This is the proposal for the continuation of the project "Atomistic Simulations and Electronic Structure". The proposal will focuson algorithmic developments and improvements of the Abinit/BigDFT electronicstructure code and on the exploration of the energy landscape of nano-systems.With improved density functional methods and atomistic simulation algorithmsit will be possible to study more and more complex systems at the densityfunctional level. This will significantly boost the predictive power of simulations methods for condensed matter systems. Improved atomistic simulation methods will allow to explore the energy landscape in a more systematic way and to deduce new physical properties from the features of this landscape.
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