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Structure prediction by global optimization

English title Structure prediction by global optimization
Applicant Goedecker Stefan
Number 140426
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 01.04.2012 - 31.03.2014
Approved amount 112'124.00
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All Disciplines (2)

Discipline
Condensed Matter Physics
Physical Chemistry

Keywords (1)

structure prediction

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 and in particular to crystal structure prediction.

Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

Employees

Publications

Publication
Boron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr Pascal Pochet Maximilian Amsler Bastian Schaefer Ali Sadeghi Luigi Genovese and S (2014), Boron aggregation in the ground states of boron-carbon fullerenes, in Phys. Rev. B , 88(041404), 041404-041405.
Carbon structures and defect planes in diamond at high pressure
Botti Silvana, Amsler Maximilian, Flores-Livas Jose A., Ceria Paul, Goedecker Stefan, Marques Miguel A. L. (2013), Carbon structures and defect planes in diamond at high pressure, in PHYSICAL REVIEW B, 88(1), 0-1.
Comment on "Topological Insulators in Ternary Compounds with a Honeycomb Lattice"
Vergniory M. G., Marques M. A. L., Botti S., Amsler M., Goedecker S., Chulkov E. V., Ernst A., Romero A. H. (2013), Comment on "Topological Insulators in Ternary Compounds with a Honeycomb Lattice", in PHYSICAL REVIEW LETTERS, 110(12), 0-1.
Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface
Amsler Maximilian, Botti Silvana, Marques Miguel A. L., Goedecker Stefan (2013), Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface, in PHYSICAL REVIEW LETTERS, 111(13), 0-1.
Low-Energy Polymeric Phases of Alanates
Amsler Maximilian, Marques Miguel A. L., Botti Silvana, Willand Alexander, Goedecker Stefan (2013), Low-Energy Polymeric Phases of Alanates, in PHYSICAL REVIEW LETTERS, 110(13), 0-1.
Metrics for measuring distances in configuration spaces
Sadeghi Ali, Ghasemi S. Alireza, Schaefer Bastian, Mohr Stephan, Lill Markus A., Goedecker Stefan (2013), Metrics for measuring distances in configuration spaces, in JOURNAL OF CHEMICAL PHYSICS, 139(18), 0-1.
Prediction of a novel monoclinic carbon allotrope
Amsler Maximilian, Flores-Livas Jose A., Marques Miguel A. L., Botti Silvana, Goedecker Stefan (2013), Prediction of a novel monoclinic carbon allotrope, in EUROPEAN PHYSICAL JOURNAL B, 86(9), 0-1.
Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search
Sarmiento-Perez Rafael, Cerqueira Tiago F. T., Valencia-Jaime Irais, Amsler Maximilian, Goedecker Stefan, Botti Silvana, Marques Miguel A. L., Romero Aldo H. (2013), Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search, in NEW JOURNAL OF PHYSICS, 15, 0-1.
The crystal structure of p-type transparent conductive oxide CuBO2
Cerqueira Tiago F. T., Sarmiento-Perez Rafael, Trani Fabio, Amsler Maximilian, Goedecker Stefan, Marques Miguel A. L., Botti Silvana (2013), The crystal structure of p-type transparent conductive oxide CuBO2, in MRS COMMUNICATIONS, 3(3), 157-160.
Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures
Amsler Maximilian, Sabatini Riccardo, Woods Lilia M., Marzari Nicola, Goedecker Stefan (2013), Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures, in PHYSICAL REVIEW B, 88(2), 0-1.
Crystal Structure of Cold Compressed Graphite
Amsler Maximilian, Flores-Livas Jose A., Lehtovaara Lauri, Balima Felix, Ghasemi S. Alireza, Machon Denis, Pailhes Stephane, Willand Alexander, Caliste Damien, Botti Silvana, San Miguel Alfonso, Goedecker Stefan, Marques Miguel A. L. (2012), Crystal Structure of Cold Compressed Graphite, in PHYSICAL REVIEW LETTERS, 108(6), 0-1.
High-Pressure Structures of Disilane and Their Superconducting Properties
Flores-Livas Jose A., Amsler Maximilian, Lenosky Thomas J., Lehtovaara Lauri, Botti Silvana, Marques Miguel A. L., Goedecker Stefan (2012), High-Pressure Structures of Disilane and Their Superconducting Properties, in PHYSICAL REVIEW LETTERS, 108(11), 0-1.
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
Botti Silvana, Flores-Livas Jose A., Amsler Maximilian, Goedecker Stefan, Marques Miguel A. L. (2012), Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications, in PHYSICAL REVIEW B, 86(12), 0-1.
Low-energy structures of zinc borohydride Zn(BH4)(2)
Amsler Maximilian, Willand Alexander, Goedecker Stefan (2012), Low-energy structures of zinc borohydride Zn(BH4)(2), in PHYSICAL REVIEW B, 86(22), 0-1.
Novel Structural Motifs in Low Energy Phases of LiAlH4
Amsler Maximilian, Flores-Livas Jose A., Botti Silvana, Marques Miguel A. L., Goedecker Stefan (2012), Novel Structural Motifs in Low Energy Phases of LiAlH4, in PHYSICAL REVIEW LETTERS, 108(20), 0-1.
Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study
Flores-Livas Jose A., Lehtovaara Lauri, Amsler Maximilian, Goedecker Stefan, Pailhes Stephane, Botti Silvana, San Miguel Alfonso, Marques Miguel A. L. (2012), Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study, in PHYSICAL REVIEW B, 85(15), 0-1.

Collaboration

Group / person Country
Types of collaboration
Dr. Thierry Deutsch, CEA Grenoble France (Europe)
- Publication
Prof. Dilip Kanhere, Pune university India (Asia)
- Publication
Prof. Miguel Marquez France (Europe)
- Publication
Dr. Tom Lenosky, Ohio state university United States of America (North America)
- Publication
Dr. Luigi Genovese, ESRF, Grenoble France (Europe)
- Publication

Awards

Title Year
Novartis excellence fellowship 2012

Associated projects

Number Title Start Funding scheme
129612 Structure prediction by global optimization 01.04.2010 Project funding (Div. I-III)

Abstract

Global geometry optimization is a method that makes it possible to predict the structure of clusters, molecules and solids by finding the global minimum of the potential energy surface. We have developed a highly efficient method that allows us to do global geometry optimization on the density functional level both for periodic and non-periodic systems. Density functional theory gives the necessary accuracy to make reliable structure predictions. We will apply our previously developed methods to several important problems and introduce various generalizations of the method.
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