Online citations, reference lists, and bibliographies.
← Back to Search

Kohn–Sham Equations For Nanowires With Direct Current

D. Kosov
Published 2003 · Chemistry, Physics

Cite This
Download PDF
Analyze on Scholarcy
Share
The paper describes the derivation of the Kohn–Sham equations for a nanowire with direct current. A value of the electron current enters the problem as an input via a subsidiary condition imposed by pointwise Lagrange multiplier. Using the constrained minimization of the Hohenberg–Kohn energy functional, we derive a set of self-consistent equations for current carrying orbitals of the molecular wire.
This paper references



This paper is referenced by
10.1088/0953-8984/16/24/R01
Atomic-scale nanowires: physical and electronic structure
D. Bowler (2004)
10.1016/b978-0-12-386013-2.00005-x
Quantum Correlation Effects in Electron Dynamics in Molecular Wires and Solar Cells
Grigory Kolesov (2011)
10.1103/PHYSREVB.69.235411
Conductance of molecular wires and transport calculations based on density-functional theory
F. Evers (2004)
10.1016/J.MSEA.2006.02.224
Brillouin spectroscopy of relaxor ferroelectrics and metal hydrides
M. Ahart (2006)
Transport properties of molecular nanostructures
(2005)
10.1063/1.1629272
Two-dimensional Raman and infrared vibrational spectroscopy for a harmonic oscillator system nonlinearly coupled with a colored noise bath.
T. Kato (2004)
10.1016/J.JNONCRYSOL.2005.03.057
Effect of temperature and volume on structural relaxation time: Interpretation in terms of decrease of configurational entropy
D. Prevosto (2005)
10.1063/1.2200700
Herman-Kluk semiclassical dynamics in action-angle representation: new approaches to mapping quantum degrees of freedom.
Rajdeep Saha (2006)
10.1016/J.THEOCHEM.2005.11.018
Theoretical study on PCCCP and its isomers
H. Liu (2006)
10.1103/PhysRevB.75.195127
Time-dependent density-functional theory for open systems
Xiao Zheng (2007)
10.1063/1.2786099
Ab initio electron propagator calculations in molecular transport junctions: predictions of negative differential resistance.
A. Kletsov (2007)
10.1063/1.1687316
Lagrange multiplier based transport theory for quantum wires.
D. Kosov (2004)
10.1142/S0218863515500460
Theoretical investigation of two-photon absorption properties and optical limiting behavior of two symmetrical fluorene derivatives
H. Ma (2015)
10.1063/1.2436875
Herman-Kluk semiclassical dynamics of molecular rotations in laser fields.
Rajdeep Saha (2007)
10.1103/PHYSREVB.73.075430
Unusual adsorption site of hydrogen on the unreconstructed Ir(100) surface
D. Lerch (2006)
10.1063/1.3599088
The adsorption energy and diffusion of a pentacene molecule on a gold surface.
W. D. Wheeler (2011)
10.1039/C8NH00223A
Recent advances of bioinspired functional materials with specific wettability: from nature and beyond nature.
Yihan Sun (2019)
10.1063/1.2138692
High-pressure Brillouin scattering of amorphous BeH2.
M. Ahart (2006)
10.1016/J.CHEMGEO.2006.02.026
The structure of reactive grain-boundaries under stress containing confined fluids
D. Koehn (2006)
10.1103/PhysRevB.72.165425
Current-constraining variational approaches to quantum transport
P. Bokes (2005)
10.1103/PHYSREVB.80.165305
Electron-electron correlations in molecular tunnel junctions: A diagrammatic approach
Yu. Dahnovsky (2009)
Real time density functional simulations of quantum scale conductance
J. S. Evans (2009)
10.1002/9780470399545.CH5
Real‐Space and Multigrid Methods in Computational Chemistry
T. Beck (2009)
10.1063/1.2996360
Molecular transistors based on BDT-type molecular bridges.
W. D. Wheeler (2008)
10.1007/S11426-013-5020-8
Time-dependent density-functional theory for open electronic systems
Z. Xiao (2014)
10.1063/1.2168441
A site-selective in situ study of CO adsorption and desorption on Pt(355).
B. Tränkenschuh (2006)
10.1039/c1cp20777f
Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.
X. Zheng (2011)
10.1016/J.CPLETT.2008.11.027
Dual fluorescence of 4-dialkylaminopyridines under supersonic jet conditions
Izabela Szydłowska (2008)
10.1021/ct500135e
State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions.
Tamar Zelovich (2014)
10.1039/B705532C
Supersonic jet studies of solvation effects on the spectroscopy and photophysics of 4-diethylaminopyridine.
Izabela Szydłowska (2007)
10.1016/J.JNONCRYSOL.2009.01.034
Relation between configurational entropy and relaxation dynamics of glass-forming systems under volume and temperature reduction
S. Capaccioli (2009)
10.1016/J.SUSC.2004.02.008
Sum frequency generation and density functional studies of CO–H interaction and hydrogen bulk dissolution on Pd(1 1 1)
G. Rupprechter (2004)
See more
Semantic Scholar Logo Some data provided by SemanticScholar