Conductance Length Dependence
in Carbon-Conjugated Nanoscale
Systems. Use of Extended
Quasi-correlated Orbitals
Anatoliy V. Luzanov
Abbreviations
DFT
Density functional theory
EQC
Extended quasi-correlated (model)
EUE
Effectively unpaired electron
FCI
Full configuration interaction
GF
Green’s function
HOMO Highest occupied MO
HPHF Half-projected Hartree-Fock
LUMO Lowest unoccupied MO
MO
Molecular orbital
NBA
Normal bond alternation
QCTB Quasi-correlated tight-binding (model)
RBA
Reverse bond alternation
RHF
Restricted Hartree-Fock
SMC
Single-molecule conductance
TB
Tight-binding (model)
1 Introduction
Despite the increasing research being undertaken in the area of single-molecule
conductance (SMC) theory (e.g., see [1–10]) there is still a need for careful assessment of various existing approaches to single-molecule conductance (SMC). Really,
A. V. Luzanov (B)
SSI “Institute of Single Crystals”, NAS of Ukraine, 60 Nauky Ave., 61001 Kharkiv, Ukraine
e-mail: avluzanov@gmail.com
© Springer Nature Switzerland AG 2021
O. Fesenko and L. Yatsenko (eds.), Nanomaterials and Nanocomposites,
Nanostructure Surfaces, and Their Applications, Springer Proceedings
in Physics 246, https://doi.org/10.1007/978-3-030-51905-6_41
587
in Carbon-Conjugated Nanoscale
Systems. Use of Extended
Quasi-correlated Orbitals
Anatoliy V. Luzanov
Abbreviations
DFT
Density functional theory
EQC
Extended quasi-correlated (model)
EUE
Effectively unpaired electron
FCI
Full configuration interaction
GF
Green’s function
HOMO Highest occupied MO
HPHF Half-projected Hartree-Fock
LUMO Lowest unoccupied MO
MO
Molecular orbital
NBA
Normal bond alternation
QCTB Quasi-correlated tight-binding (model)
RBA
Reverse bond alternation
RHF
Restricted Hartree-Fock
SMC
Single-molecule conductance
TB
Tight-binding (model)
1 Introduction
Despite the increasing research being undertaken in the area of single-molecule
conductance (SMC) theory (e.g., see [1–10]) there is still a need for careful assessment of various existing approaches to single-molecule conductance (SMC). Really,
A. V. Luzanov (B)
SSI “Institute of Single Crystals”, NAS of Ukraine, 60 Nauky Ave., 61001 Kharkiv, Ukraine
e-mail: avluzanov@gmail.com
© Springer Nature Switzerland AG 2021
O. Fesenko and L. Yatsenko (eds.), Nanomaterials and Nanocomposites,
Nanostructure Surfaces, and Their Applications, Springer Proceedings
in Physics 246, https://doi.org/10.1007/978-3-030-51905-6_41
587