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      Crystal Structure Prediction via Particle Swarm Optimization

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          Abstract

          We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and has apparently avoided the use of evolution operators (e.g., crossover and mutation). The approach is based on a highly efficient global minimization of free energy surfaces merging total-energy calculations via PSO technique and requires only chemical compositions for a given compound to predict stable or metastable structures at given external conditions (e.g., pressure). A particularly devised geometrical structure factor method which allows the elimination of similar structures during structure evolution was implemented to enhance the structure search efficiency. The application of designed variable unit cell size technique has greatly reduced the computational cost. Moreover, the symmetry constraint imposed in the structure generation enables the realization of diverse structures, leads to significantly reduced search space and optimization variables, and thus fastens the global structural convergence. The PSO algorithm has been successfully applied to the prediction of many known systems (e.g., elemental, binary and ternary compounds) with various chemical bonding environments (e.g., metallic, ionic, and covalent bonding). The remarkable success rate demonstrates the reliability of this methodology and illustrates the great promise of PSO as a major technique on crystal structure determination.

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          Crystal structure prediction using ab initio evolutionary techniques: principles and applications.

          We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable crystal structure and a number of low-energy metastable structures for a given compound at any P-T conditions without requiring any experimental input. Extremely high (nearly 100%) success rate has been observed in a few tens of tests done so far, including ionic, covalent, metallic, and molecular structures with up to 40 atoms in the unit cell. We have been able to resolve some important problems in high-pressure crystallography and report a number of new high-pressure crystal structures (stable phases: epsilon-oxygen, new phase of sulphur, new metastable phases of carbon, sulphur and nitrogen, stable and metastable phases of CaCO3). Physical reasons for the success of this methodology are discussed.
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            USPEX—Evolutionary crystal structure prediction

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              Structural phase transitions in Si and Ge under pressures up to 50 GPa

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                Author and article information

                Journal
                21 August 2010
                Article
                10.1103/PhysRevB.82.094116
                1008.3601
                dcc5b06a-7397-4ce4-a754-d8e0e2490327

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                History
                Custom metadata
                PhysRevB.82.094116(2010)
                17 pages,3 figures,submitted to PRB(10May10)
                cond-mat.mtrl-sci

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