Analytical stress tensor and pressure calculations with the CRYSTAL code

Molecular Physics

Volumn 108, Issue 3-4, 2010, Pages 223-227

  Doll, K ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

Analytical gradient; Enthalpy; Pressure; Stress tensor

Indexed keywords

ANALYTICAL GRADIENT; ANALYTICAL GRADIENTS; CELL PARAMETER; CONSTANT VOLUMES; EXTERNAL PRESSURES; OPTIMIZATION METHOD; PRESSURE CALCULATION; PRESSURE STRESS; PRESSURE-DRIVEN; STRESS TENSORS;

ENTHALPY; OPTIMIZATION; PHASE TRANSITIONS; POTASSIUM IODIDE;

TENSORS;

EID: 77951127543     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903193028     Document Type: Article

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