Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [1];  [1];  [1];  [1];  [1];  [2];  [1];  [3]
  1. Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104, United States
  2. Zernike Institute for Advanced Materials, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, Groningen 9747AG, The Netherlands
  3. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of Pennsylvania, Philadelphia, PA (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019397; AC02-05CH11231
OSTI ID:
1977924
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 6; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (36)

Photoreduction at a Distance: Facile, Nonlocal Photoreduction of Ag Ions in Solution by Plasmon-Mediated Photoemitted Electrons journal April 2010
Evidence and implications of direct charge excitation as the dominant mechanism in plasmon-mediated photocatalysis journal January 2016
Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H 2 on Au journal December 2012
Polarization-Dependent Scanning Photoionization Microscopy: Ultrafast Plasmon-Mediated Electron Ejection Dynamics in Single Au Nanorods journal April 2011
Multiphoton Scanning Photoionization Imaging Microscopy for Single-Particle Studies of Plasmonic Metal Nanostructures journal December 2010
Efficient hot-electron transfer by a plasmon-induced interfacial charge-transfer transition journal August 2015
Hot Charge Carrier Transmission from Plasmonic Nanostructures journal May 2017
Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces journal August 2019
Vibrational Promotion of Electron Transfer journal October 2000
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems journal October 2013
First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem journal August 2020
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package journal August 2021
Mechanistic Insights into Photocatalyzed H 2 Dissociation on Au Clusters journal July 2020
Decoherence-corrected Ehrenfest molecular dynamics on many electronic states journal September 2020
Molecular dynamics with electronic transitions journal July 1990
Proton transfer in solution: Molecular dynamics with quantum transitions journal September 1994
Nonadiabatic Dynamics at Metal Surfaces: Fewest Switches Surface Hopping with Electronic Relaxation journal January 2021
A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit journal January 2016
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules journal July 2012
A Simple Solution to the Trivial Crossing Problem in Surface Hopping journal January 2014
Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations journal June 2014
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations journal October 2016
Direct semiclassical simulation of photochemical processes with semiempirical wave functions journal June 2001
Non-orthogonal configuration interaction for the calculation of multielectron excited states journal March 2014
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings journal March 2011
A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics journal September 2018
A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Trivial and Near-Trivial Crossings journal December 2019
Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation journal July 2014
Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure journal November 1998
Efficient and Flexible Computation of Many-Electron Wave Function Overlaps journal February 2016
Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps journal April 2019
The biorthogonal method for optimizing modern valence bond wavefunction journal March 1998
Generalized nonorthogonal matrix elements: Unifying Wick’s theorem and the Slater–Condon rules journal April 2021
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals journal March 2003
From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Ag n ( n = 10, 20, 35, 56, 84, 120) Tetrahedral Clusters journal July 2008
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community journal October 2019

Similar Records

Related Subjects

Chemistry
Physics