articleTop 1% cited
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
The Journal of Chemical Physics · 2000 · Vol. 113(22) · pp. 9901–9904
Graeme Henkelman✉(University of Washington)Blas P. Uberuaga(University of Washington)Hannes Jónsson(University of Washington)
Abstract
A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of the reaction coordinate near the saddle point. Applications to CH4 dissociative adsorption on Ir(111) and H2 on Si(100) using plane wave based density functional theory are presented.
Advanced Chemical Physics StudiesInorganic Fluorides and Related CompoundsQuantum, superfluid, helium dynamicsSaddle pointSaddleClimbingDensity functional theoryPoint (geometry)Elastic energyPhysicsMaterials scienceAtomic physicsGeometry
Citations
20,612
FWCI
12.62
field-weighted impact
References
34
Percentile
99%
vs. same field & year
Citations per year
Cited by
Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals
ACS Catalysis · 2019 · 782 citations
Borophene: A promising anode material offering high specific capacity and high rate capability for lithium-ion batteries
Nano Energy · 2016 · 589 citations
Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study
Surface Science · 2012 · 481 citations
The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics
Chemical Science · 2018 · 517 citations
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
Chemical Society Reviews · 2015 · 5,234 citations
Ab initio molecular simulations with numeric atom-centered orbitals
Computer Physics Communications · 2009 · 2,856 citations
First-principles calculations for point defects in solids
Reviews of Modern Physics · 2014 · 2,789 citations
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
The Journal of Physical Chemistry A · 2009 · 637 citations
References
Frequency factors and isotope effects in solid state rate processes
Journal of Physics and Chemistry of Solids · 1957 · 2,216 citations
Density Functional Theory of Electronic Structure
The Journal of Physical Chemistry · 1996 · 3,337 citations
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
The Journal of Chemical Physics · 2000 · 9,191 citations
The Activated Complex in Chemical Reactions
The Journal of Chemical Physics · 1935 · 5,639 citations
Reversible work transition state theory: application to dissociative adsorption of hydrogen
Surface Science · 1995 · 2,305 citations
<i>Ab initio</i>molecular dynamics for liquid metals
Physical review. B, Condensed matter · 1993 · 43,952 citations
Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set
Physical review. B, Condensed matter · 1996 · 117,292 citations
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Physical review. B, Condensed matter · 1990 · 22,699 citations
Related articles
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
The Journal of Chemical Physics · 2000 · 20,612 citations
Citation Network
How this paper connects to the literature. Drag to explore, click any node to open that paper.