Article
Materials Science, Multidisciplinary
Tianyu Yuan, Liping Liu
Summary: This paper proposes a generalization of ellipsoidal shapes called polynomial inclusions for predictive modeling in physical science and engineering. By studying polynomial inclusions, simple closed-form solutions for various physical problems can be obtained, which is valuable for applications such as predictive materials models, optimal designs, and inverse problems.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Physics, Nuclear
Yong-Jing Chen, Yang Su, Guoxiang Dong, Li-Le Liu, Zhigang Ge, Xiaobao Wang
Summary: This study investigates the effect of pairing correlations on the fission properties of Pu-240 by calculating the potential energy surfaces using density functional theory. The results show that an enhancement in pairing correlations significantly lowers the barrier heights, affects the shape of the fission valleys, and influences the total kinetic energy.
Article
Physics, Multidisciplinary
Marc Verriere, Nicolas Schunck, Irene Kim, Petar Marevic, Kevin Quinlan, Michelle N. Ngo, David Regnier, Raphael David Lasseri
Summary: This paper reviews different approaches to applying machine learning and artificial intelligence techniques to nuclear density functional theory, with the aim of accelerating the generation of suitable DFT wavefunction basis.
FRONTIERS IN PHYSICS
(2022)
Review
Chemistry, Multidisciplinary
Filip Cernatic, Bruno Senjean, Vincent Robert, Emmanuel Fromager
Summary: This article reviews recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states, focusing on the GOK and N-centered ensemble formalisms. Key exact results are highlighted, and the article discusses in detail the variational evaluation of orbital-dependent ensemble Hartree-exchange (Hx) energies and the possibility of improving existing theories using the concept of density-driven correlation.
TOPICS IN CURRENT CHEMISTRY
(2022)
Article
Chemistry, Physical
Kai Wang, Haolin Jin, Hongye Li, Zhongquan Mao, Lingyun Tang, Dan Huang, Ji-Hai Liao, Jiang Zhang
Summary: The superconductivity of Nb2C-MXene with different functional groups, Cl and F, was investigated experimentally and theoretically. The results showed that Nb2C-MXene with Cl functional group exhibited superconductivity with a transition temperature of -5.2 K, while Nb2C-MXene with F functional group was not superconducting. These findings were consistent with both experimental and theoretical results. This study not only resolves the inconsistency in previous research but also provides reference for future investigations on the superconductivity of MXenes.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Weiqi Chu, Xiantao Li
Summary: Long-range interactions are crucial in electron transport but pose challenges for direct computer simulations. A reduced-order approach is proposed by deriving an open quantum model for the reduced density matrix. Dynamics are projected to subspaces using a Petrov-Galerkin projection. A domain decomposition approach is used to compute the Coulomb potential, demonstrating the accuracy of the reduced model.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Materials Science, Multidisciplinary
Xiaobin Liao, Ruihu Lu, Lixue Xia, Qian Liu, Huan Wang, Kristin Zhao, Zhaoyang Wang, Yan Zhao
Summary: This article discusses the potential of producing fuels and high-value chemicals through electrochemical conversion processes and highlights the importance of catalysts in advanced energy conversion technologies. It also explores the progress of Density Functional Theory (DFT) as a computational tool and the key descriptors and analysis tools for evaluating electrocatalytic performances.
ENERGY & ENVIRONMENTAL MATERIALS
(2022)
Article
Energy & Fuels
Thomas Smith, Samuel Moxon, Joshua S. Tse, Jonathan M. Skelton, David J. Cooke, Lisa J. Gillie, E. Lora da Silva, Robert M. Harker, Mark T. Storr, Stephen C. Parker, Marco Molinari
Summary: In this study, the impact of Frenkel and Schottky defects on the structural dynamics and thermal properties of ceria was investigated using density functional theory. It was found that the phonon contributions reduce the defect formation free energies at elevated temperature. Defective CeO2 showed broadened phonon dispersions compared to stoichiometric ceria. Phonon modes associated with defects were identifiable in the infrared spectra. Additionally, the presence of Frenkel and Schottky defects reduced the thermal conductivity by up to 88% compared to stoichiometric CeO2.
JOURNAL OF PHYSICS-ENERGY
(2023)
Article
Physics, Nuclear
V Allard, N. Chamel
Summary: In this study, mutual entrainment effects in hot neutron-proton superfluid mixtures were investigated using the self-consistent nuclear energy-density functional theory. Analytical expressions for the entrainment matrix applicable to superfluid neutron-star cores were derived. The results were compared to those obtained using Landau's theory, laying the groundwork for a fully consistent microscopic description of superfluid neutron stars.
Article
Multidisciplinary Sciences
Peter O. Hess
Summary: This article explores several classical, algebraic models in nuclear structure physics that utilize symmetries as an important tool. After providing a conceptual introduction to group theory, a selection of models is used to illustrate the methods and effectiveness of utilizing symmetries, allowing for simplified descriptions of complex systems. The article also discusses the potential issues arising from disregarding fundamental principles of nature, such as the Pauli exclusion principle, and demonstrates how these omissions can be occasionally rectified. Lastly, representative models are presented to explicitly showcase the applications of symmetries in handling extremely complicated systems. Overall, this contribution serves as a review of the use of algebraic models in nuclear physics, contributing to a better understanding of the articles in the same special volume.
Article
Chemistry, Physical
Phil A. LeMaitre, Russell B. Thompson
Summary: This paper applies an alternative approach to density functional theory, based on self-consistent field theory for ring polymers, to study the ground states of neutral atoms hydrogen to neon. The model predicts the emergence of an atomic shell structure and spherical symmetry-breaking of the total electron density, using the ideas of polymer excluded-volume and an exact electron self-interaction correction. The model shows good agreement with Hartree-Fock theory for the atomic binding energies and density profiles of the first six elements, with exact matches for hydrogen and helium. However, the predicted shell structure deviates significantly past neon and spherical symmetry-breaking occurs at carbon instead of boron. The origin of spherical symmetry-breaking is traced to the electron density approaching closer to the nucleus in non-spherical distributions, which lowers the energy despite resulting in frustration between various interactions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Marinela Irimia, Jian Wang
Summary: This article extends the unrestricted Hartree-Fock method to correlation calculation within the density-matrix functional theory. The method is derived from an entropic cumulant functional for the correlation energy. The eigenvalue equations for the spin-orbitals are modified by the orbital occupation numbers. The method is demonstrated on the ground state of O2.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Rahul K. Choudhury, B. R. Bhagat, K. H. Mali, Rushikesh Pokar, Alpa Dashora
Summary: Detecting and sensing NH3 gas is crucial for controlling emissions and monitoring air quality. This study investigates the adsorption properties of NH3 on MXene material W2CT2(T: O, F) using density functional theory. The results show that W2CT2 has strong adsorption and fast recovery, making it a promising 2D material for NH3 gas sensing.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Sukhito Teh, Horng-Tay Jeng
Summary: This study investigates the lattice structures, electronic properties, and magnetic properties of nitride MXenes using first-principles calculations. It reveals that these materials exhibit orbital ordering and magnetoelectric coupling effects. Notably, Cr2NF2 is a ferroelastic material and Mo8N4F7O can switch between different phases by applying external strain or electric field. These findings suggest that nitride MXenes hold promise as 2D multiferroic materials.
Article
Chemistry, Physical
Ulises J. Guevara, Jesus B. R. Nunez, Rafael Lozada-Yavina, Anton Tiutiunnyk, Laura M. Perez, Pablo Diaz, Neudo Urdaneta, David Laroze
Summary: This paper applies density functional theory combined with nuclear magnetic resonance (NMR) to characterize a new compound, and finds a good agreement between the theoretical results and experimental data.
