Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces

Beilstein Journal of Nanotechnology

Volumn 2, Issue 1, 2011, Pages 427-447

  Benoit, David M ^a,b   Madebene, Bruno ^c   Ulusoy, Inga ^d   Mancera, Luis ^a   Scribano, Yohann ^e   Chulkov, Sergey ^a  

^a UNIVERSITY OF ULM   (Germany)

^b UNIVERSITY OF HULL   (United Kingdom)

^c SORBONNE UNIVERSITÉ   (France)

^d TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^e UNIVERSITÉ DE BOURGOGNE   (France)

Author keywords

Computational scaling; Grid computing; Molecule metal interactions; Periodic density functional theory; Vibrational theory

Indexed keywords

ANHARMONIC VIBRATIONAL FREQUENCY; COMPUTATIONAL GRIDS; COMPUTATIONAL SCALING; COMPUTATIONAL TOOLS; CORRELATION CORRECTIONS; FIRST-PRINCIPLES; GASPHASE; GOLD CLUSTERS; HYDROGEN FLUORIDE; LARGE SYSTEM; MOLECULE-METAL INTERACTIONS; PERIODIC DENSITY FUNCTIONAL THEORY; QUANTUM APPROACH; SELF-CONSISTENT FIELD; THEORETICAL FRAMEWORK; VIBRATIONAL THEORY;

DENSITY FUNCTIONAL THEORY; GOLD COMPOUNDS; GRID COMPUTING; THIOPHENE;

MOLECULES;

EID: 80054791987     PISSN: None     EISSN: 21904286     Source Type: Journal    
DOI: 10.3762/bjnano.2.48     Document Type: Article

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