@article{ISI:000399800000002,
 abstract = {We study the origin of layer dependence in band structures of
two-dimensional (2D) materials. We find that the layer dependence, at
the density functional theory (DFT) level, is a result of quantum
confinement and the nonlinearity of the exchange-correlation functional.
We use this to develop an efficient scheme for performing DFT and GW
calculations of multilayer systems. We show that the DFT and
quasiparticle band structures of a multilayer system can be derived from
a single calculation on a monolayer of the material. We test this scheme
on multilayers of MoS2, graphene, and phosphorene. This new scheme
yields results in excellent agreement with the standard methods at a
fraction of the computation cost. This helps overcome the challenge of
performing fully converged GW calculations on multilayers of 2D
materials, particularly in the case of transition-metal dichalcogenides,
which involve very stringent convergence parameters.},
 article-number = {165125},
 author = {Naik, Mit H. and Jain, Manish},
 doi = {10.1103/PhysRevB.95.165125},
 eissn = {2469-9969},
 issn = {2469-9950},
 journal = {PHYSICAL REVIEW B},
 month = {APR 18},
 number = {16},
 orcid-numbers = {Jain, Manish/0000-0001-9329-6434},
 researcherid-numbers = {Jain, Manish/A-8303-2010},
 times-cited = {9},
 title = {Origin of layer dependence in band structures of two-dimensional
materials},
 unique-id = {ISI:000399800000002},
 volume = {95},
 year = {2017}
}