First-principles molecular dynamics for metals

Gayanath Fernando; Guo-Xin Qian; M. Weinert; J. W. Davenport

doi:10.1103/physrevb.40.7985

Abstract

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases.

Keywords

Brillouin zoneMolecular dynamicsElectronic structureChemical physicsStatistical physicsMaterials scienceSimple (philosophy)Amorphous metalAmorphous solidComputational chemistryPhysicsCondensed matter physicsChemistry

Affiliated Institutions

Brookhaven National Laboratory US

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Publication Info

Year: 1989
Type: article
Volume: 40
Issue: 11
Pages: 7985-7988
Citations: 44
Access: Closed

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APA Style

                            
                                
                                    Gayanath Fernando, 
                                
                                    Guo-Xin Qian, 
                                
                                    M. Weinert
                                
                                et al.
                            
                            (1989). 
                            First-principles molecular dynamics for metals. 
                            Physical review. B, Condensed matter
                            , 40
                            (11)
                            , 7985-7988.
                            https://doi.org/10.1103/physrevb.40.7985
                        

Identifiers

DOI: 10.1103/physrevb.40.7985