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Title: Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1326248
Grant/Contract Number:  
FG02-05ER15677
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 94 Journal Issue: 11; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Maurer, Reinhard J., Askerka, Mikhail, Batista, Victor S., and Tully, John C. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.115432.
Maurer, Reinhard J., Askerka, Mikhail, Batista, Victor S., & Tully, John C. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation. United States. doi:10.1103/PhysRevB.94.115432.
Maurer, Reinhard J., Askerka, Mikhail, Batista, Victor S., and Tully, John C. Fri . "Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation". United States. doi:10.1103/PhysRevB.94.115432.
@article{osti_1326248,
title = {Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation},
author = {Maurer, Reinhard J. and Askerka, Mikhail and Batista, Victor S. and Tully, John C.},
abstractNote = {},
doi = {10.1103/PhysRevB.94.115432},
journal = {Physical Review B},
number = 11,
volume = 94,
place = {United States},
year = {2016},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.94.115432

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Cited by: 10 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110)
journal, January 2016


Vibrational lifetime for CO adsorbed on Cu(100)
journal, October 1980


Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analog for electronic degrees of freedom
journal, December 1978

  • Miller, W. H.; McCurdy, C. W.
  • The Journal of Chemical Physics, Vol. 69, Issue 11
  • DOI: 10.1063/1.436463

Surface- and Tip-Enhanced Raman Spectroscopy in Catalysis
journal, April 2016

  • Hartman, Thomas; Wondergem, Caterina S.; Kumar, Naresh
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 8
  • DOI: 10.1021/acs.jpclett.6b00147

First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials
journal, January 2016


High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems
journal, August 1989


Electron-phonon coupling in the metallic elements Al, Au, Na, and Nb: A first-principles study
journal, May 1998


Ab initio Ehrenfest dynamics
journal, August 2005

  • Li, Xiaosong; Tully, John C.; Schlegel, H. Bernhard
  • The Journal of Chemical Physics, Vol. 123, Issue 8
  • DOI: 10.1063/1.2008258

Dynamical Steering and Electronic Excitation in NO Scattering from a Gold Surface
journal, November 2009


Orthogonality Constrained Density Functional Theory for Electronic Excited States
journal, May 2013

  • Evangelista, Francesco A.; Shushkov, Philip; Tully, John C.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp401323d

The low energy dynamics of adsorbates on metal surfaces investigated with helium atom scattering
journal, April 2003


Picosecond time‐resolved adsorbate response to substrate heating: Spectroscopy and dynamics of CO/Cu(100)
journal, July 1994

  • Germer, T. A.; Stephenson, J. C.; Heilweil, E. J.
  • The Journal of Chemical Physics, Vol. 101, Issue 2
  • DOI: 10.1063/1.467792

On the Role of Electronic Friction for Dissociative Adsorption and Scattering of Hydrogen Molecules at a Ru(0001) Surface
journal, June 2013

  • Füchsel, Gernot; Schimka, Selina; Saalfrank, Peter
  • The Journal of Physical Chemistry A, Vol. 117, Issue 36
  • DOI: 10.1021/jp403860p

Surface electron density models for accurate ab initio molecular dynamics with electronic friction
journal, June 2016


On the calculation of multiplet energies by the hartree-fock-slater method
journal, January 1977

  • Ziegler, Tom; Rauk, Arvi; Baerends, Evert J.
  • Theoretica Chimica Acta, Vol. 43, Issue 3
  • DOI: 10.1007/BF00551551

Further developments in the local-orbital density-functional-theory tight-binding method
journal, October 2001


Intramolecular Insight into Adsorbate–Substrate Interactions via Low-Temperature, Ultrahigh-Vacuum Tip-Enhanced Raman Spectroscopy
journal, February 2014

  • Klingsporn, Jordan M.; Jiang, Nan; Pozzi, Eric A.
  • Journal of the American Chemical Society, Vol. 136, Issue 10
  • DOI: 10.1021/ja411899k

Coverage dependent non-adiabaticity of CO on a copper surface
journal, December 2014

  • Omiya, Takuma; Arnolds, Heike
  • The Journal of Chemical Physics, Vol. 141, Issue 21
  • DOI: 10.1063/1.4902540

Simulations of femtosecond laser-induced desorption of CO from Cu(100)
journal, January 1994


Exploiting Plasmon-Induced Hot Electrons in Molecular Electronic Devices
journal, April 2013

  • Conklin, David; Nanayakkara, Sanjini; Park, Tae-Hong
  • ACS Nano, Vol. 7, Issue 5
  • DOI: 10.1021/nn401071d

Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces
journal, October 2012

  • Maurer, Reinhard J.; Reuter, Karsten
  • Angewandte Chemie International Edition, Vol. 51, Issue 48
  • DOI: 10.1002/anie.201205718

Nonlinear stopping power of an electron gas for slow ions
journal, February 1986

  • Echenique, P. M.; Nieminen, R. M.; Ashley, J. C.
  • Physical Review A, Vol. 33, Issue 2
  • DOI: 10.1103/PhysRevA.33.897

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

  • Blum, Volker; Gehrke, Ralf; Hanke, Felix
  • Computer Physics Communications, Vol. 180, Issue 11
  • DOI: 10.1016/j.cpc.2009.06.022

Quantum Thermodynamics: A Nonequilibrium Green’s Function Approach
journal, February 2015


Electronic and phonon mechanisms of vibrational relaxation: CO on Cu(100)
journal, July 1993

  • Tully, John C.; Gomez, Maria; Head‐Gordon, Martin
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 11, Issue 4
  • DOI: 10.1116/1.578522

Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation
journal, July 2015


Neutron Spectroscopy of Superconductors
journal, October 1972


Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


A classical analog for electronic degrees of freedom in nonadiabatic collision processes
journal, April 1979

  • Meyera), Hans‐Dieter; Miller, William H.
  • The Journal of Chemical Physics, Vol. 70, Issue 7
  • DOI: 10.1063/1.437910

Quantifying the breakdown of the Born–Oppenheimer approximation in surface chemistry
journal, January 2011

  • Rahinov, Igor; Cooper, Russell; Matsiev, Daniel
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 28
  • DOI: 10.1039/c1cp20356h

Quantitative Sum-Frequency Generation Vibrational Spectroscopy of Molecular Surfaces and Interfaces: Lineshape, Polarization, and Orientation
journal, April 2015


Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces
journal, May 2016


Electron-phonon coupling at metal surfaces
journal, June 2002


Electron–Phonon Coupling Dynamics at Oxygen Evolution Sites of Visible-Light-Driven Photocatalyst: Bismuth Vanadate
journal, May 2013

  • Aiga, Norihiro; Jia, Qingxin; Watanabe, Kazuya
  • The Journal of Physical Chemistry C, Vol. 117, Issue 19
  • DOI: 10.1021/jp4013027

Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
journal, January 2011

  • Fischer, Sean A.; Habenicht, Bradley F.; Madrid, Angeline B.
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3526297

Molecular dynamics with electronic frictions
journal, December 1995

  • Head‐Gordon, Martin; Tully, John C.
  • The Journal of Chemical Physics, Vol. 103, Issue 23
  • DOI: 10.1063/1.469915

Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
journal, March 2014


Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100)
journal, September 1998

  • Kindt, James T.; Tully, John C.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 109, Issue 9
  • DOI: 10.1063/1.476960

Electron-phonon interactions and related physical properties of metals from linear-response theory
journal, December 1996


Vibrational lifetimes of cyanide and carbon monoxide on noble and transition metal surfaces
journal, October 2007

  • Forsblom, Mattias; Persson, Mats
  • The Journal of Chemical Physics, Vol. 127, Issue 15
  • DOI: 10.1063/1.2794744

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002


Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
journal, December 2011

  • Fatehi, Shervin; Alguire, Ethan; Shao, Yihan
  • The Journal of Chemical Physics, Vol. 135, Issue 23
  • DOI: 10.1063/1.3665031

Electron-hole pair excitation determines the mechanism of hydrogen atom adsorption
journal, November 2015


The Dynamics of Molecular Interactions and Chemical Reactions at Metal Surfaces: Testing the Foundations of Theory
journal, April 2015


Nonadiabatic potential-energy surfaces by constrained density-functional theory
journal, March 2007


Density functional calculation of stopping power of an electron gas for slow ions
journal, March 1981


Irreversibility and Generalized Noise
journal, July 1951


Vibrational lifetimes of molecular adsorbates on metal surfaces
journal, August 2006

  • Krishna, Vinod; Tully, John C.
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2227383

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

On the Numerical Calculation of the Density of States and Related Properties
journal, December 1972


Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces
journal, March 2008


The SIESTA method for ab initio order- N materials simulation
journal, March 2002

  • Soler, José M.; Artacho, Emilio; Gale, Julian D.
  • Journal of Physics: Condensed Matter, Vol. 14, Issue 11
  • DOI: 10.1088/0953-8984/14/11/302

Action spectroscopy for single-molecule reactions – Experiments and theory
journal, May 2015


Desorption from Metal Surfaces by Low‐Energy Electrons
journal, December 1964

  • Menzel, Dietrich; Gomer, Robert
  • The Journal of Chemical Physics, Vol. 41, Issue 11
  • DOI: 10.1063/1.1725730

Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100)
journal, March 2014


Electronic Damping of Atomic and Molecular Vibrations at Metal Surfaces
journal, April 1984


Subpicosecond transient infrared spectroscopy of adsorbates. Vibrational dynamics of CO/Pt(111)
journal, October 1991

  • Beckerle, J. D.; Cavanagh, R. R.; Casassa, M. P.
  • The Journal of Chemical Physics, Vol. 95, Issue 7
  • DOI: 10.1063/1.461657

Phonon linewidths and electron-phonon interaction in Nb
journal, April 1979


Vibrational relaxation on metal surfaces: Molecular‐orbital theory and application to CO/Cu(100)
journal, March 1992

  • Head‐Gordon, Martin; Tully, John C.
  • The Journal of Chemical Physics, Vol. 96, Issue 5
  • DOI: 10.1063/1.461896

Vibrational energy transfer of CO/Cu(100): Nonadiabatic vibration/electron coupling
journal, March 1992

  • Morin, M.; Levinos, N. J.; Harris, A. L.
  • The Journal of Chemical Physics, Vol. 96, Issue 5
  • DOI: 10.1063/1.461897

On the temperature dependence of electronically non-adiabatic vibrational energy transfer in molecule–surface collisions
journal, January 2011

  • Matsiev, Daniel; Li, Zhisheng; Cooper, Russell
  • Phys. Chem. Chem. Phys., Vol. 13, Issue 18
  • DOI: 10.1039/C0CP01418D

Linear-response calculation of electron-phonon coupling parameters
journal, March 1996


A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit
journal, January 2016

  • Dou, Wenjie; Subotnik, Joseph E.
  • The Journal of Chemical Physics, Vol. 144, Issue 2
  • DOI: 10.1063/1.4939734

Fingerprints for Spin-Selection Rules in the Interaction Dynamics of O 2 at Al(111)
journal, August 2008


Electronic Damping of Adsorbate Vibrations on Metal Surfaces
journal, August 1982


Dynamics of gas–surface interactions: 3D generalized Langevin model applied to fcc and bcc surfaces
journal, August 1980

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 73, Issue 4
  • DOI: 10.1063/1.440287

Molecular dynamics with electronic transitions
journal, July 1990

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 93, Issue 2
  • DOI: 10.1063/1.459170

Electronically non-adiabatic interactions of molecules at metal surfaces: Can we trust the Born–Oppenheimer approximation for surface chemistry?
journal, October 2004

  • Wodtke *, Alec M.; Tully, John C.; Auerbach, Daniel J.
  • International Reviews in Physical Chemistry, Vol. 23, Issue 4
  • DOI: 10.1080/01442350500037521

Hot-Electron-Mediated Surface Chemistry: Toward Electronic Control of Catalytic Activity
journal, July 2015


Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces
journal, January 2009


Frictional effects near a metal surface
journal, August 2015

  • Dou, Wenjie; Nitzan, Abraham; Subotnik, Joseph E.
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927237

Comment on “Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces”
journal, March 2009


Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping
journal, May 2009

  • Shenvi, Neil; Roy, Sharani; Tully, John C.
  • The Journal of Chemical Physics, Vol. 130, Issue 17
  • DOI: 10.1063/1.3125436

Molecular-orbital calculations of the lifetimes of the vibrational modes of CO on Cu(100)
journal, July 1992