Cargando…

Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics

We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron dynamics in an intense laser field. The method, designated...

Descripción completa

Detalles Bibliográficos
Autores principales:	Pathak, Himadri, Sato, Takeshi, Ishikawa, Kenichi L.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9513851/ https://www.ncbi.nlm.nih.gov/pubmed/36176891 http://dx.doi.org/10.3389/fchem.2022.982120

Ejemplares similares

Atomic multielectron processes
por: Shevelko, Viatcheslav, et al.
Publicado: (1998)

Structure of multielectron atoms
por: Kastberg, Anders
Publicado: (2020)

Fast spin exchange across a multielectron mediator
por: Malinowski, Filip K., et al.
Publicado: (2019)

Does Coherence Affect the Multielectron Oxygen Reduction Reaction?
por: Gupta, Anu, et al.
Publicado: (2023)

Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
por: Jiang, Andy, et al.
Publicado: (2023)

Biredox‐Ionic Anthraquinone‐Coupled Ethylviologen Composite Enables Reversible Multielectron Redox Chemistry for Li‐Organic Batteries
por: Wang, Zhongju, et al.
Publicado: (2021)

Evaluation of Multielectron Ionization Cross-Sections in Energetic Ion-Atom Collisions
por: Kaganovich, I D, et al.
Publicado: (2001)

Hydrazone-based cobalt complexes toward multielectron redox and spin crossover
por: Huang, Wei, et al.
Publicado: (2018)

Multielectron Bond Cleavage Processes Enabled by Redox-Responsive Phosphinimide Ligands
por: Winslow, Charles C., et al.
Publicado: (2023)

Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
por: Lang, Peter F., et al.
Publicado: (2013)

Impact of Ligand Substitutions on Multielectron Redox Properties of Fe Complexes Supported by Nitrogenous Chelates
por: Popov, Ivan A., et al.
Publicado: (2018)

Accelerating multielectron reduction at Cu(x)O nanograins interfaces with controlled local electric field
por: Guo, Weihua, et al.
Publicado: (2023)

Multielectron transportation of polyoxometalate-grafted metalloporphyrin coordination frameworks for selective CO(2)-to-CH(4) photoconversion
por: Huang, Qing, et al.
Publicado: (2020)

Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water
por: Jurss, Jonah W., et al.
Publicado: (2015)

Linear-Scaling Systematic Molecular Fragmentation Approach for Perturbation Theory and Coupled-Cluster Methods
por: Bozkaya, Uğur, et al.
Publicado: (2022)

FRIF Workshop on First Principles Non-perturbative QCD of Hadron Jets
Publicado: (2006)

Coupled multiscale simulation and optimization in nanoelectronics
por: Günther, Michael
Publicado: (2015)

Optimization of quasi-hemispherical CdZnTe detectors by means of first principles simulation
por: Vicini, Valentina, et al.
Publicado: (2023)

K(2)Fe(C(2)O(4))(2): An Oxalate Cathode for Li/Na-Ion Batteries Exhibiting a Combination of Multielectron Cation and Anion Redox
por: Pramanik, Atin, et al.
Publicado: (2023)

Simulation Of Perturbations In Isy By Petros
por: Guignard, Gilbert, et al.
Publicado: (1979)

Optimal control of a double integrator: a primer on maximum principle
por: Locatelli, Arturo
Publicado: (2017)

Perturbation analysis of optimization problems
por: Bonnans, J Frédéric, et al.
Publicado: (2000)

Mortality Risk Stratification Using Cluster Analysis in Patients With Myositis-Associated Interstitial Lung Disease Receiving Initial Triple-Combination Therapy
por: Gono, Takahisa, et al.
Publicado: (2022)

First-Principles Simulation of Dielectric Function in Biomolecules
por: Adhikari, Puja, et al.
Publicado: (2021)

OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
por: Wu, Zhikun, et al.
Publicado: (2023)

First-Principles Studies on the Structural and Electronic Properties of As Clusters
por: Yan, Jialin, et al.
Publicado: (2018)

Recognition of V(3+)/V(4+)/V(5+) Multielectron Reactions in Na(3)V(PO(4))(2): A Potential High Energy Density Cathode for Sodium-Ion Batteries
por: Liu, Rui, et al.
Publicado: (2020)

Coupled Cluster Simulation of Impulsive Stimulated X-ray Raman Scattering
por: Balbi, Alice, et al.
Publicado: (2023)

Triple and Quartic Gauge Couplings
por: Hsu, SC
Publicado: (2014)

Triple gauge boson couplings
por: Gounaris, George J, et al.
Publicado: (1996)

Perturbation-based balance training: Principles, mechanisms and implementation in clinical practice
por: McCrum, Christopher, et al.
Publicado: (2022)

Simulation, principles and methods
por: Graybeal, Wayne T., 1943-
Publicado: (1980)

Corrigendum: OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
por: Wu, Zhikun, et al.
Publicado: (2023)

Optimized field/circuit coupling for the simulation of quenches in superconducting magnets
por: Garcia, Idoia Cortes, et al.
Publicado: (2017)

Simulation and Optimization of SNAP-Taper Coupling System in Displacement Sensing
por: Chen, Jian, et al.
Publicado: (2021)

First-principle simulations of electronic structure in semicrystalline polyethylene
por: Moyassari, A., et al.
Publicado: (2017)

A note on non-perturbative $R^4$ couplings
por: Pioline, B
Publicado: (1998)

Non-perturbative effects on seven-brane Yukawa couplings
por: Marchesano, Fernando, et al.
Publicado: (2009)

Target decoupling in coupled systems resistant to random perturbation
por: Yu, Sunkyu, et al.
Publicado: (2017)

First-principles simulation of an ejected electron produced by monochromatic deposition energy to water at the femtosecond order
por: Kai, Takeshi, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_cg9kg2lbdld2ufqjlg8muutn65