Variable cell nudged elastic band method for studying solid-solid structural phase transitions

Computer Physics Communications

Volumn 184, Issue 9, 2013, Pages 2111-2118

  Qian, Guang Rui ^a,d   Dong, Xiao ^b   Zhou, Xiang Feng ^b   Tian, Yongjun ^c   Oganov, Artem R ^d,e   Wang, Hui Tian ^a,b  

^a NANJING UNIVERSITY   (China)

^b NANKAI UNIVERSITY   (China)

^c YANSHAN UNIVERSITY   (China)

^d STONY BROOK UNIVERSITY   (United States)

^e MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Energy barrier; MEP; Phase transition; USPEX; VC NEB

Indexed keywords

MEP; NUDGED ELASTIC BAND METHODS; RECONSTRUCTIVE PHASE TRANSITION; SOLID-SOLID PHASE TRANSITIONS; SOLID-SOLID TRANSFORMATIONS; STRUCTURAL PHASE TRANSITION; USPEX; VC-NEB;

ENERGY BARRIERS; PHASE TRANSITIONS; PHYSICAL CHEMISTRY; PHYSICS;

ZINC SULFIDE;

EID: 84879082548     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.04.004     Document Type: Article

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