摘要
Charge density waves(CDWs)in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications.Here,using density functional theory with advanced meta-generalized gradient approximations(meta-GGAs)and linear response time-dependent density functional theory(TDDFT)with state-of-the-art exchange-correlation kernels,we investigate the electronic,vibrational.
基金
supported by the donors of ACS Petroleum Research Fund under New Directions Grant 65973-ND10.A.R.served as Principal Investigator on ACS PRF 65973-ND10 that provided support for H.T.L.Y.and A.R.acknowledge support from Tulane University’s startup fund,which also supports L.Y
This research includes calculations carried out on HPC resources supported in part by the National Science Foundation through major research instrumentation grant number 1625061 and by the US Army Research Laboratory under contract number W911NF-16-2-0189
This research was supported in part by the high performance computing(HPC)resources and services provided by Information Technology at Tulane University,New Orleans,LA.
