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Physical review letters, ISSN 1079-7114, 2019, Volume 122, Issue 15, p. 156001
We present the incorporation of a surrogate Gaussian process regression (GPR) atomistic model to greatly accelerate the rate of convergence of classical nudged... 
PHYSICS, MULTIDISCIPLINARY | SADDLE-POINTS | Regression models | Gaussian process | Algorithms | Statistical analysis | Saddle points | Moving images | Machine learning | Image manipulation | Convergence | Physics - Computational Physics
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2008, Volume 128, Issue 13, pp. 134106 - 134106-10
A comparison of chain-of-states based methods for finding minimum energy pathways (MEPs) is presented. In each method, a set of images along an initial pathway... 
NUDGED ELASTIC BAND | PSEUDOPOTENTIALS | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | DYNAMICS | CHEMISTRY, PHYSICAL | TRANSITION-STATES
Journal Article
Applied Physics Letters, ISSN 0003-6951, 03/2012, Volume 100, Issue 13, pp. 131904 - 131904-4
The first-principles calculations of the diffusion processes of oxygen in pure Ni and Ni-Cr binary alloy are conducted to understand the oxidation behavior of... 
FINDING SADDLE-POINTS | PHYSICS, APPLIED
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2007, Volume 126, Issue 16, pp. 164103 - 164103-8
We present a simplified and improved version of the string method, originally proposed by E [ Phys. Rev. B 66 , 052301 ( 2002 )] for identifying the minimum... 
FINDING SADDLE-POINTS | SYSTEMS | ELASTIC BAND METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Computers and Mathematics with Applications, ISSN 0898-1221, 08/2016, Volume 72, Issue 3, pp. 632 - 641
Based on the shift-splitting technique, a class of generalized shift-splitting preconditioners are proposed for both nonsingular and singular generalized... 
Saddle point problem | Semi-convergence | Preconditioning | Shift-splitting iteration | Convergence | MATHEMATICS, APPLIED | ITERATION METHODS | MATRICES | SYSTEMS | Feasibility | Mathematical models | Computer simulation | Iterative methods | Saddle points | Navier-Stokes equations
Journal Article
Journal Article
Reports on progress in physics, ISSN 1361-6633, 2008, Volume 71, Issue 12, p. 126601
Metadynamics is a powerful algorithm that can be used both for reconstructing the free energy and for accelerating rare events in systems described by complex... 
MONTE-CARLO | PHYSICS, MULTIDISCIPLINARY | LEWIS-ACID | PHASE-TRANSITIONS | MEAN FORCE | CRYSTAL-STRUCTURE | AB-INITIO | RATE CONSTANTS | SADDLE-POINTS | INITIO MOLECULAR-DYNAMICS | FLEXIBLE DOCKING
Journal Article
Journal of the American Chemical Society, ISSN 1520-5126, 2015, Volume 137, Issue 26, pp. 8364 - 8367
Using ab initio calculations combined with experiments, we clarified how the kinetics of Li-ion diffusion can be tuned in LiNixMnyCozO2 (NMC, x + y + z = 1)... 
COBALT SUBSTITUTION | ELECTROCHEMICAL PROPERTIES | MINIMUM ENERGY PATHS | LINI0.5MN0.5O2 | PERFORMANCE | SADDLE-POINTS | POSITIVE ELECTRODE MATERIALS | ELASTIC BAND METHOD | RECHARGEABLE LITHIUM BATTERIES | CHEMISTRY, MULTIDISCIPLINARY | CATHODE MATERIAL
Journal Article
Physical review letters, ISSN 1079-7114, 2014, Volume 113, Issue 7, p. 073901
We investigate theoretically high-harmonic generation (HHG) in bulk crystals exposed to intense midinfrared lasers with photon energies smaller than the band... 
BLOCH ELECTRONS | HOMOGENEOUS ELECTRIC-FIELD | PHYSICS, MULTIDISCIPLINARY | DIELECTRICS | LASER-INDUCED BREAKDOWN | DYNAMICS | PARAMETERS | IONIZATION | GAAS | FEMTOSECOND LASER | PULSES | Wavelengths | Lasers | Saddle points | Crystals | Band theory | Photons | Exposure | Signatures
Journal Article
IEEE Transactions on Automatic Control, ISSN 0018-9286, 08/2018, Volume 63, Issue 8, pp. 2449 - 2464
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2012, Volume 136, Issue 7, pp. 074103 - 074103-8
A generalized solid-state nudged elastic band (G-SSNEB) method is presented for determining reaction pathways of solid-solid transformations involving both... 
elasticity | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OMEGA-MARTENSITIC-TRANSFORMATION | solid-state phase transformations | cadmium compounds | TITANIUM | nucleation | II-VI semiconductors | MINIMUM ENERGY PATHS | density functional theory | crystal structure | SADDLE-POINTS | DYNAMICS | deformation | wide band gap semiconductors
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2018, Volume 148, Issue 24, p. 241730
Machine learning of atomic-scale properties is revolutionizing molecular modeling, making it possible to evaluate inter-atomic potentials with first-principles... 
INFORMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FINDING SADDLE-POINTS | CHEMISTRY, PHYSICAL | PROTON-TRANSFER MECHANISMS | WATER | SURFACES
Journal Article
Computers and Mathematics with Applications, ISSN 0898-1221, 03/2019, Volume 77, Issue 5, pp. 1396 - 1407
We present a simple way to discretize and precondition mixed variational formulations. Our theory connects with, and takes advantage of, the classical theory... 
Conjugate gradient | Saddle point systems | Mixed methods | Preconditioning | Least squares | Multilevel methods | MATHEMATICS, APPLIED | OPTIMAL NONCONFORMING METHODS | Formulations | Solvers | Algorithms | Saddle points
Journal Article