Ab initiomolecular dynamics ford-electron systems: Liquid copper at 1500 K

Alfredo Pasquarello; Kari Laasonen; Roberto Car; Changyol Lee; David Vanderbilt

doi:10.1103/physrevlett.69.1982

Abstract

We show than an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform accurate calculations for large systems containing tightly bound d-electron states. We use a novel real-space double-grid technique to deal efficiently with the localized augmentation functions in the core region. We apply our scheme in a full molecular-dynamics simulation of liquid copper at a temperature of 1500 K and find structural and dynamical properties that are in excellent agreement with experimental data.

Keywords

Molecular dynamicsAb initioAtomic orbitalElectronic structureAb initio quantum chemistry methodsCopperPhysicsElectronSpace (punctuation)Materials scienceMolecular physicsSIESTA (computer program)Atomic physicsCondensed matter physicsMoleculeQuantum mechanicsComputer science

Affiliated Institutions

École Polytechnique Fédérale de Lausanne CH

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Publication Info

Year: 1992
Type: article
Volume: 69
Issue: 13
Pages: 1982-1985
Citations: 356
Access: Closed

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APA Style

                            
                                
                                    Alfredo Pasquarello, 
                                
                                    Kari Laasonen, 
                                
                                    Roberto Car
                                
                                et al.
                            
                            (1992). 
                            <i>Ab initio</i>molecular dynamics for<i>d</i>-electron systems: Liquid copper at 1500 K. 
                            Physical Review Letters
                            , 69
                            (13)
                            , 1982-1985.
                            https://doi.org/10.1103/physrevlett.69.1982
                        

Identifiers

DOI: 10.1103/physrevlett.69.1982

<i>Ab initio</i>molecular dynamics for<i>d</i>-electron systems: Liquid copper at 1500 K