Project

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Structure prediction by global optimization

Applicant Goedecker Stefan
Number 129612
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 01.04.2010 - 31.03.2012
Approved amount 99'492.00
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All Disciplines (2)

Discipline
Condensed Matter Physics
Physical Chemistry

Keywords (2)

structure prediction; Global geometry optimization

Lay Summary (English)

Lead
Lay summary
Global geometry optimization is a method that allows to predict the structure of clusters, molecules and solids by finding the global minimum of the potential energy surface. It is numerically very expensive since it is necessary to search over a large number of local minima to find the global minimum. We will improve and generalize methods for global structure optimization, study the influence of various description schemes on the potential energy surface and apply global optimization methods to basic physical problems.
Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

Employees

Publications

Publication
Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon
De Sandip, Willand Alexander, Amsler Maximilian, et al (2011), Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon, in Phys. Rev. Lett., 108(22), 225502-225502.
Crystal structure prediction using the minima hopping method.
Amsler Maximilian, Goedecker Stefan (2010), Crystal structure prediction using the minima hopping method., in The Journal of chemical physics, 133(22), 224104-224104.
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), 0-0.

Collaboration

Group / person Country
Types of collaboration
Uni Lyon France (Europe)
- Publication

Scientific events

Active participation

Title Type of contribution Title of article or contribution Date Place Persons involved
APS MM Individual talk CRystal structure prediction 23.04.2011 Boston, United States of America Amsler Maximilian;


Awards

Title Year
Novartis Excellence fellowship 2012

Associated projects

Number Title Start Funding scheme
126514 Atomic Simulations and Electronic Structure 01.10.2009 Project funding (Div. I-III)
136287 Understanding nanofriction and dissipation across phase transitions 01.09.2011 Sinergia
140426 Structure prediction by global optimization 01.04.2012 Project funding (Div. I-III)

Abstract

Global geometry optimization is a method that allows to predict the structure of clusters, molecules and solids by finding the global minimum of the potential energy surface. It is numerically very expensive since it is necessary to search over a large number of local minima to find the global minimum. We will improve and generalize methods for global structure optimization, study the influence of various description schemes on the potential energy surface and apply global optimization methods to basic physical problems.
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