Mangladeep Bhullar

1 Introduction Transition metal dichalcogenides (TMDs), including MoS2, have attracted great attention of the scientific community, being superior candidate materials for a variety of applications such as electrochemical catalysis,[1, 2] sensing,[3-5] energy storage and conversion.[6] The increasing interest in exploring the origin of diverse properties and thus unique applications of TMDs stems from their layered structure, that is akin to that of graphite.[7-9] MoS2, like other TMDs (e.g.,...

Zihao Bai Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, S7N 5E2 Canada Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin, 53706 United States Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin, 53706 United States Search for more papers by this author

Investigating reconstructive phase transitions in large-sized systems requires a highly efficient computational framework with computational cost proportional to the system size. Traditionally, widely used frameworks such as density functional theory (DFT) have been prohibitively expensive for extensive simulations on large systems that require long-time scales.