Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers

Journal of Chemical Physics

Volumn 134, Issue 9, 2011, Pages

  Lorenz, Marco ^a   Usvyat, Denis ^a   Schtz, Martin ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; AB INITIO METHOD; BAND GAPS; COMPUTATIONAL COSTS; DAVIDSON; DENSITY FITTING APPROXIMATIONS; DIAGONALITY; DIAGONALIZATIONS; FOCK MATRIX; LOCAL CONFIGURATIONS; MATRIX-VECTOR PRODUCTS; ORBITALS; PARALLEL ORIENTATION; PERIODIC DENSITY; PERIODIC SYSTEM; PRESENT STAGE; RECIPROCAL SPACE; TWO-ELECTRON INTEGRALS; UNIT CELL SIZE; WANNIER;

CALCULATIONS; ENERGY GAP; EXCITONS; OPTICAL BAND GAPS; POLYMERS;

VECTOR SPACES;

POLYMER;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

POLYMERS; QUANTUM THEORY;

EID: 79952504398     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3554209     Document Type: Article

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