Isothermal-isobaric first-principles molecular-dynamics: Application to polymorphism in liquids and amorphous materials

Molecular Simulation

Volumn 33, Issue 1-2, 2007, Pages 5-12

  Morishita, T ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Extended Hamiltonian; First principles; Molecular dynamics; Phosphorus; Polyamorphism; Silicon

Indexed keywords

AMORPHOUS MATERIALS; COMPUTER SIMULATION; HAMILTONIANS; ISOTHERMS; LIQUIDS; PHOSPHORUS; SILICON;

EXTENDED HAMILTONIAN; FIRST PRINCIPLES; POLYAMORPHIC TRANSITIONS; POLYAMORPHISM;

MOLECULAR DYNAMICS;

EID: 33947368232     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020601071757     Document Type: Conference Paper

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