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   Articles with "space selection" as a keyword



Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

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recommendations! Published in 2022 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.2c00630

Abstract: We have calculated state-averaged complete-active-space self-consistent-field (SA-CASSCF), multiconfiguration pair-density functional theory (MC-PDFT), hybrid MC-PDFT (HMC-PDFT), and n-electron valence state second-order perturbation theory (NEVPT2) excitation energies with the approximate pair coefficient (APC) automated active-space selection scheme… read more here.

Keywords: active space; excitation; hmc pdft; space selection ... See more keywords

Automated Active Space Selection with Dipole Moments.

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recommendations! Published in 2023 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c01128

Abstract: Multireference calculations can provide accurate information of systems with strong correlation, which have increasing importance in the development of new molecules and materials. However, selecting a suitable active space for multireference calculations is nontrivial, and… read more here.

Keywords: active space; space; space selection; dipole moments ... See more keywords

Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory.

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recommendations! Published in 2019 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.8b01293

Abstract: Efficient and robust approximations to the full configuration interaction (full-CI) method such as the density matrix renormalization group (DMRG) and the full-CI quantum Monte Carlo (FCIQMC) algorithm allow for multiconfigurational self-consistent field (MC-SCF) calculations of… read more here.

Keywords: perturbation theory; space; space selection; active space ... See more keywords

High Fidelity Face-Swapping With Style ConvTransformer and Latent Space Selection

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recommendations! Published in 2024 at "IEEE Transactions on Multimedia"

DOI: 10.1109/tmm.2023.3313256

Abstract: Face-swapping technology has been widely used in people's life, and people also put forward higher requirements for it. Most of the current face-swapping methods are difficult to generate a high-definition face image. Through StyleGAN, we… read more here.

Keywords: face swapping; image; face; space selection ... See more keywords