Journal ArticleDOI
XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction
David Lonie,Eva Zurek +1 more
TLDR
It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search, which allows for better exploration of the potential energy surface of the system in question, while simultaneously zooming in on the most promising regions.About:
This article is published in Computer Physics Communications.The article was published on 2011-02-01. It has received 266 citations till now. The article focuses on the topics: Evolutionary algorithm & Genetic algorithm.read more
Citations
More filters
Journal ArticleDOI
Open Babel: An open chemical toolbox
Noel M. O'Boyle,Michael Banck,Craig A. James,Chris Morley,Tim Vandermeersch,Geoffrey R. Hutchison +5 more
TL;DR: The implementation of Open Babel is detailed, key advances in the 2.3 release are described, and a variety of uses are outlined both in terms of software products and scientific research, including applications far beyond simple format interconversion.
Journal ArticleDOI
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Marcus D. Hanwell,Marcus D. Hanwell,Donald Ephraim Curtis,David Lonie,Tim Vandermeersch,Eva Zurek,Geoffrey R. Hutchison +6 more
TL;DR: The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology.
Journal ArticleDOI
CALYPSO: A method for crystal structure prediction
TL;DR: This paper focuses on descriptions of the implementation of CALYPSO code and why it works and testing of the code on many known and unknown systems shows high efficiency.
Journal ArticleDOI
Ab initio random structure searching
TL;DR: Ab initio random structure searching (AIRSS) as discussed by the authors searches for stable structures of materials using first-principles electronic structure methods, such as density-functional-theory (DFT), is a rapidly growing field.
Journal ArticleDOI
Kesterite Thin‐Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4
TL;DR: In this paper, the role of atomic disorder on the cation sub-lattice, as well as phase separation of Cu2ZnSnS4 into ZnS and CuSnS3, on the material performance for light-to-electricity conversion in photovoltaic devices are discussed.
References
More filters
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Optimization by Simulated Annealing
TL;DR: There is a deep and useful connection between statistical mechanics and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters), and a detailed analogy with annealing in solids provides a framework for optimization of very large and complex systems.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more