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Self-consistent electron density with shell structure using neural network-based Pauli potential.
J Chem Phys
January 2025
Theoretical and Computational Physics Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, India.
The orbital-free density functional theory (OF-DFT) based method is a convenient tool to carry out electronic structure calculations scaling almost linearly with the number of electrons. However, the main impediment in the application of this method is the unavailability of the accurate form for the non-interacting kinetic energy functional in terms of electron density. The Pauli kinetic energy functional is the unknown part of the kinetic energy functional, and the corresponding Pauli potential appears in the governing Euler equation.
View Article and Find Full Text PDFMulticonfigurational short-range on-top pair-density functional theory.
J Chem Phys
January 2025
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
We present the theory and implementation of a fully variational wave function-density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model as the multiconfigurational self-consistent on-top pair-density functional theory (MC-srPDFT) model. We have previously shown how the multiconfigurational short-range DFT (MC-srDFT) hybrid model can describe many multiconfigurational cases of any spin symmetry and also state-specific calculations on excited states [Hedegård et al.
View Article and Find Full Text PDFDenoising of ceramic detection signals based on the combination of variational modal decomposition optimized by improved secretary bird optimization algorithm and wavelet thresholding.
Rev Sci Instrum
January 2025
School of Artificial Intelligence, North China University of Science and Technology, 063210 Tangshan, China.
In response to the problem of noise interference in the knock detection signal received by the pickup in the ceramic sheet knock non-destructive testing, a noise removal method is proposed based on the improved secretary bird optimization algorithm (ISBOA) optimized variational mode decomposition (VMD) combined with wavelet thresholding. First, the secretary bird optimization algorithm is improved by using the Newton-Raphson search rule and smooth exploitation variation strategy. Second, the ISBOA is used to select the key parameters in the VMD.
View Article and Find Full Text PDFCluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function.
J Chem Phys
January 2025
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
Traditionally, excitation energies in coupled-cluster (CC) theory have been calculated by solving the CC Jacobian eigenvalue equation. However, based on our recent work [Jørgensen et al., Sci.
View Article and Find Full Text PDFConstrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects.
J Chem Theory Comput
January 2025
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope effects remains challenging due to significant quantum effects on hydrogenic motion, especially tunneling and zero-point energy. In this paper, we combine transition state theory (TST) with the recently developed constrained nuclear-electronic orbital (CNEO) theory to propose a new transition state theory denoted CNEO-TST. We use CNEO-TST with CNEO density functional theory (CNEO-DFT) to predict reaction rate constants for two prototypical gas-phase hydrogen-atom transfer reactions and their deuterated isotopologic reactions.
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