Is the choice of a standard zeroth‐order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25217
Abstract: To account for systematic error of CASPT2 method empirical modification of the zeroth‐order Hamiltonian with Ionization Potential‐Electron Affinity (IPEA) shift was introduced. The optimized IPEA value (0.25 a.u.), called standard IPEA (S‐IPEA), was recommended but… read more here.
Keywords: schiff bases; ipea; order hamiltonian; geometry ... See more keywords
Impact of light absorption and temperature on self-focusing of zeroth-order Bessel–Gauss beams in a plasma with relativistic–ponderomotive regime
Sign Up to like & getrecommendations! Published in 2018 at "Optical and Quantum Electronics"
DOI: 10.1007/s11082-018-1671-1
Abstract: The influence of light absorption and temperature on self-focusing of zeroth-order Bessel–Gauss beams through plasma, with relativistic–ponderomotive regime, is investigated in this paper. The nonlinear differential equation for beam-width is established by using parabolic equation… read more here.
Keywords: temperature self; order bessel; bessel gauss; focusing zeroth ... See more keywords
Identification of the zeroth-order coefficient in a time fractional diffusion equation
Sign Up to like & getrecommendations! Published in 2017 at "Applied Numerical Mathematics"
DOI: 10.1016/j.apnum.2016.09.005
Abstract: This paper is devoted to identify the zeroth-order coefficient in a time-fractional diffusion equation from two boundary measurement data in one-dimensional case. The existence and uniqueness of two kinds of weak solutions for the direct… read more here.
Keywords: order; coefficient time; order coefficient; zeroth order ... See more keywords
Single-State Single-Reference and Multistate Multireference Zeroth-Order Hamiltonians in MS-CASPT2 and Conical Intersections.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00067
Abstract: Multistate complete active space second-order perturbation theory (MS-CASPT2) is one of the most successful quantum chemical methods for both static and dynamical correlations in photochemistry. In the literature, there are two definitions of the zeroth-order… read more here.
Keywords: state; order; conical intersections; caspt2 ... See more keywords
Unprecedented pseudo zeroth order kinetics of catecholase-like activity of mixed valence MnIIMn2III complexes
Sign Up to like & getrecommendations! Published in 2023 at "New Journal of Chemistry"
DOI: 10.1039/d2nj06357c
Abstract: During the last few decades, syntheses of coordination complexes exhibiting high catalytic efficiency have drawn significant attention to bio-inorganic chemists. In this context, two trinuclear mixed-valence manganese complexes, namely [MnIII2MnII(L1)2(OAc)4(H2O)2].5H2O... read more here.
Keywords: order kinetics; pseudo zeroth; valence; mixed valence ... See more keywords
ZONE: Zeroth-Order Nonconvex Multiagent Optimization Over Networks
Sign Up to like & getrecommendations! Published in 2019 at "IEEE Transactions on Automatic Control"
DOI: 10.1109/tac.2019.2896025
Abstract: In this paper, we consider distributed optimization problems over a multiagent network, where each agent can only partially evaluate the objective function, and it is allowed to exchange messages with its immediate neighbors. Differently from… read more here.
Keywords: optimization; nonconvex multiagent; zone zeroth; order nonconvex ... See more keywords
Privacy-Preserved Distributed Learning With Zeroth-Order Optimization
Sign Up to like & getrecommendations! Published in 2022 at "IEEE Transactions on Information Forensics and Security"
DOI: 10.1109/tifs.2021.3139267
Abstract: We develop a privacy-preserving distributed algorithm to minimize a regularized empirical risk function when the first-order information is not available and data is distributed over a multi-agent network. We employ a zeroth-order method to minimize… read more here.
Keywords: zoa; privacy preserving; privacy; method ... See more keywords
Communication-Efficient Stochastic Zeroth-Order Optimization for Federated Learning
Sign Up to like & getrecommendations! Published in 2022 at "IEEE Transactions on Signal Processing"
DOI: 10.1109/tsp.2022.3214122
Abstract: Federated learning (FL), as an emerging edge artificial intelligence paradigm, enables many edge devices to collaboratively train a global model without sharing their private data. To enhance the training efficiency of FL, various algorithms have… read more here.
Keywords: federated learning; fedzo; order optimization; order ... See more keywords