Tight-Binding Approximation-Enhanced Global Optimization.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00039
Abstract: Solving and predicting atomic structures from first-principles methodologies is limited by the computational cost of exploring the search space, even when relatively inexpensive density functionals are used. Here, we present an efficient approach where the… read more here.
Keywords: tight binding; enhanced global; global optimization; approximation enhanced ... See more keywords
Tight-binding approximation for bilayer graphene and nanotube structures: From commensurability to incommensurability between the layers
Sign Up to like & getrecommendations! Published in 2022 at "Physical Review B"
DOI: 10.1103/physrevb.105.045402
Abstract: Oneand two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band… read more here.
Keywords: binding approximation; bilayer graphene; tight binding; bilayer ... See more keywords
Magnetic breakdown investigated by means of the magnetic-field-containing relativistic tight-binding approximation method
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.235125
Abstract: We investigate the magnetic breakdown (MB) phenomena by means of the recently proposed magnetic-fieldcontaining relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B 91, 075122 (2015)]. In the MFRTB method, the MB phenomena can be described… read more here.
Keywords: tight binding; relativistic tight; energy; magnetic breakdown ... See more keywords