We develop a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach preserves translational symmetry and Pauli principle. We present phase shifts for neutron scattering on 3H, 4He, and 10Be and proton scattering on 3,4He, using realistic nucleon-nucleon potentials. Our A=4 scattering results are compared to earlier ab initio calculations. We demonstrate that a proper treatment of the coupling to the n-10Be continuum is successful in explaining the parity-inverted ground state in 11Be.
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http://dx.doi.org/10.1103/PhysRevLett.101.092501 | DOI Listing |
Phys Chem Chem Phys
December 2024
Institute of Nano Science and Technology, Knowledge City, Sector 81, Manauli, Mohali, Punjab 140306, India.
With the ever-increasing volume of data, the need for systems that can handle massive datasets is becoming gradually critical. High performance visible light communication (VLC) systems offer an expedient solution, yet its widespread adoption is hindered by the limited modulation bandwidth of light emitting diodes (LEDs). Through many-body perturbation theory within the approximation and the Bethe-Salpeter equation (BSE) approach, this work introduces a novel approach to achieving exceptionally high modulation bandwidth by utilizing the nearly flat bands in two-dimensional semiconductors, using SnNBr monolayer as a prototype material for overcoming this bottleneck.
View Article and Find Full Text PDFNanophotonics
November 2024
Universite Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, UMR5306, F-69100, Villeurbanne, France.
In view of the recent increased interest in light-induced manipulation of magnetism in nanometric length scales this work presents metal clusters as promising elementary units for generating all-optical ultrafast magnetization. We perform a theoretical study of the opto-magnetic properties of metal clusters through ab-initio real-time (RT) simulations in real-space using time-dependent density functional theory (TDDFT). Through ab-initio calculations of plasmon excitation with circularly polarized laser pulse in atomically precise clusters of simple and noble metals, we discuss the generation of orbital magnetic moments due to the transfer of angular momentum from light field through optical absorption at resonance energies.
View Article and Find Full Text PDFJ Phys Chem A
December 2024
School of Science, Shandong Jiaotong University, 250357 Jinan, China.
Quantum and quasi-classical dynamics calculations were conducted for the reaction of Si with OH on the latest potential energy surface (PES), which is obtained by fitting tens of thousands of energy points by using the many-body expansion formula. To obtain an accurate PES, all energy points calculated with aug-cc-pVQZ and aug-cc-pV5Z basis sets were extrapolated to the complete basis set limit. The accuracy of our new PES was verified by comparing the topographic characteristics and contour maps of potential energy with other works.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi-Dirac theory; thermal Hartree-Fock (HF) theory; two modifications of the thermal single-determinant approximation of Kaplan and Argyres, Ann. Phys.
View Article and Find Full Text PDFPhys Chem Chem Phys
December 2024
Department of Sciences, Indian Institute of Information Technology Design and Manufacturing, Kurnool, India.
Motivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X = Se/Te and Y = I/Br). Using Bader charges, the electric dipole moment in the out-of-plane direction of all the JLs is studied and the largest dipole moment is found to be in the SbSeI JL. Our results on the formation energy, phonon spectra, elastic constants, and molecular dynamics (AIMD) simulation provide insights into the energetic, vibrational, mechanical, and thermal stability of JLs.
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