From lcalized orbitals to material properties: Building classical force fields for nonmetallic condensed matter systems

Physical Review Letters

Volumn 104, Issue 13, 2010, Pages

  Rotenberg, Benjamin ^a   Salanne, Mathieu ^a   Simon, Christian ^a   Vuilleumier, Rodolphe ^b  

^a SORBONNE UNIVERSITÉ   (France)

^b ECOLE NORMALE SUPÉRIEURE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO SIMULATIONS; ATOMIC SCALE; CHEMICAL CONCEPTS; CLASSICAL FORCE FIELDS; CONDENSED MATTER SYSTEM; CONDENSED PHASE; FORCE FIELDS; INTERACTION TERM; LIQUID WATER; MATERIAL PROPERTY; MOLTEN SALT; ORBITALS; WANNIER ORBITALS;

ELECTRONIC STRUCTURE; FUSED SALTS; MATERIALS PROPERTIES; MOLTEN MATERIALS;

COMPUTER SIMULATION;

EID: 77950229768     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.104.138301     Document Type: Article

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