Results 51 to 60 of about 458,655 (311)

Influence of vibrations on electron transport through nanoscale contacts

, 2013
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory.
Agraït, Agraït, Andrae, Arroyo, Asai, Baroni, Baroni, Becke, Brandbyge, Böhler, Bürkle, Capelle, Caroli, Collins, Dash, de la Vega, Deglmann, Deglmann, Djukic, Eichkorn, Eichkorn, Engelund, Frederiksen, Galperin, Galperin, Gonze, Hansma, Heersche, Hohenberg, Hyldgaard, Ioffe, Johnson, Jonson, Jonson, Kiguchi, Kim, Klein, Koch, Kohn, Komornicki, Kushmerick, Lee, Lee, Lee, Lorente, Luo, McEniry, Mozos, Ohnishi, Okabayashi, Park, Parr, Paulsson, Paulsson, Paulsson, Paulsson, Paulsson, Pauly, Pecchia, Perdew, Pople, Quek, Ratner, Romano, Schaefer III, Schirm, Schäfer, Smit, Smit, Smit, Solomon, Stipe, Strange, Taychatanapat, Viljas, Wang, Ward, Yanson, Yao   +78 more
core   +1 more source

Joint density-functional theory for electronic structure of solvated systems

, 2007
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.
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
core   +1 more source

FERM3D: A finite element R-matrix electron molecule scattering code [PDF]

, 2006
FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem.
Allan, Bathe, Bouchiha, Boudaiffa, Colle, Dill, Gianturco, Gianturco, Gianturco, Gianturco, Gianturco, Gibson, Granovsky, Greene, Hara, Lane, Lee, Lehoucq, Li, Lucchese, Lucchese, McCall, Morrison, Morrison, Pople, Press, Rescigno, Scheer, Stefano Tonzani, Tennyson, Tonzani, Tonzani, Tonzani, Tonzani, Trevisan, Werner   +35 more
core   +2 more sources

First-principles modelling of molecular single-electron transistors

, 2010
We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime.
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
core   +1 more source

Vibrationally Mediated Control of Single Electron Transmission in Weakly Coupled Molecule-Metal Junctions [PDF]

, 2010
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the electronic state ...
Olsen, Thomas, Schiøtz, Jakob
core   +3 more sources

First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions

, 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 ...
Jiang, Jun, Kula, Mathias, Lu, Wei, Luo, Yi   +3 more
core   +1 more source

New determination of structure parameters in strong field tunneling ionization theory of molecules [PDF]

, 2010
In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wavefunction of the molecular orbital from which the electron is removed.
A. Lofthus, Anh-Thu Le, C. D. Lin, Cheng Jin, D. W. Turner, H.-J. Werner, J. Emsley, M. J. Frisch, M. V. Ammosov, M. V. Ammosov, Song-Feng Zhao, T. F. Jiang   +11 more
core   +3 more sources

Electron correlation effects in cobalt fluorides CoFn [PDF]

, 2020
The molecular cobalt fluorides CoF2, CoF3 and CoF4 are studied and compared by employing different basis sets as well as Quantum Information Theory (QIT) to investigate their correlation effects. These prototypical monomers may be systematically extended
Paulus, Beate, Stemmle, Christian
core   +1 more source

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

, 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.
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
core   +1 more source

Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group [PDF]

, 2016
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2).
Angeli, Celestino, Freitag, Leon, Knecht, Stefan, Reiher, Markus   +3 more
core   +3 more sources