Results 1 to 10 of about 1,445,170 (202)

First-principles modelling of molecular single-electron transistors [PDF]

, 2010
We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the environment is described by a continuum model, and the interaction between the molecule and the environment are ...
Brandbyge M., Cerdá J., Chulkov E., Corbel S., Emberly E. G., Kaasbjerg K., Kienle D., Kienle D., Kubatkin S., Kurt Stokbro, Lang N. D., Lias S. G., Magoga M., Neaton J. B., Neugebauer J., Perdew J. P., Pogulay A. V., Riviére J. C., Soler J. M., Taylor J., Tosatti E., Xue Y., Zahid F.   +22 more
arxiv   +3 more sources

Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV) [PDF]

, 2007
We investigate the role of intra-molecular conformational disorder and inter-molecular electronic interactions on the electronic structure of disorder clusters of poly-p-phenylene vinylene (PPV) oligomers. Classical molecular dynamics is used to determine probable molecular geometries, and first-principle density functional theory (DFT) calculations ...
Avadh Saxena, D. L. Smith, E. A. Silinsh, Enrique R. Batista, J. P. Perdew, P. Stallinga, Ping Yang, Richard L. Martin, Sergei Tretiak, V. Coropceanu, Y. B. Moon   +10 more
arxiv   +3 more sources

Joint density-functional theory for electronic structure of solvated systems [PDF]

, 2006
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the ...
C. J. Cramer, David Roundy, J. K. Percus, J. Seminario, J. Tomasi, J. Tomasi, J.-L. Rivail, Jean-Francois Briere, R. Ramirez, S. A. Petrosyan, T. A. Arias   +10 more
arxiv   +3 more sources

First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions [PDF]

, 2005
A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two gold contacts in combination with the hybrid density functional theory calculations. The calculated spectra are in
Jiang, Jun, Kula, Mathias, Lu, Wei, Luo, Yi   +3 more
arxiv   +3 more sources

Hole Localization in Molecular Crystals From Hybrid Density Functional Theory [PDF]

Phys. Rev. Lett. 106, 226403 (2011), 2011
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error.
Barbara, Paul F., Leung, Kevin, Sai, Na
arxiv   +3 more sources

Disorder and dephasing effect on electron transport through conjugated molecular wires in molecular junctions [PDF]

Phys. Rev. B 85, 155327 (2012), 2012
Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance from both applicational and fundamental points of view. We analyzed coherent and incoherent electron transmission
Cuniberti, Gianaurelio, da Rocha, Claudia Gomes, Nozaki, Daijiro, Pastawski, Horacio M.   +3 more
arxiv   +5 more sources

Nucleophilicity/Electrophilicity Excess in Analyzing Molecular Electronics [PDF]

arXiv, 2005
Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important inputs towards the fabrication of the material required for molecular electronics.
Chattaraj, P. K., Roy, D. R., Subramanian, V.   +2 more
arxiv   +2 more sources

Density functional theory beyond the Born-Oppenheimer approximation: Exact mapping onto an electronically non-interacting Kohn-Sham molecule [PDF]

2024 Electron. Struct, 2023
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or exact-factorization-based DFTs of electrons and nuclei, both nuclear and electronic densities are mapped onto a fictitious ...
arxiv   +1 more source

Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization [PDF]

, 2021
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We formulate an exact self-consistent nucleus-electron embedding potential from the single product molecular wavefunction,
arxiv   +1 more source

Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems [PDF]

, 2005
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the dc conductance of nanoscale junctions.
Di Ventra, Massimiliano, Sai, Na, Vignale, Giovanni, Zwolak, Michael   +3 more
core   +3 more sources