We merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multireference in-medium similarity renormalization group (IM-SRG) to define a new many-body approach for the comprehensive description of ground and excited states of closed and open-shell nuclei. Building on the key advantages of the two methods-the decoupling of excitations at the many-body level in the IM-SRG and the access to arbitrary nuclei, eigenstates, and observables in the NCSM-their combination enables fully converged no-core calculations for an unprecedented range of nuclei and observables at moderate computational cost. We present applications in the carbon and oxygen isotopic chains, where conventional NCSM calculations are still feasible and provide an important benchmark. The efficiency and rapid convergence of the new approach make it ideally suited for ab initio studies of the complete spectroscopy of nuclei up into the medium-mass regime.
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http://dx.doi.org/10.1103/PhysRevLett.118.152503 | DOI Listing |
Chemphyschem
December 2024
Centre for Advanced Electron Spin Resonance, The Clarendon Laboratory, Department of Physics, University of Oxford, Parks Road, Oxford, OX1 3PU, United Kingdom.
With a view towards the development of molecular spintronics, non-linear optics, and qubits, a great amount of research effort aims to establish the factors which govern the spin classification of diradicals. Electron spin resonance (ESR) is an indispensable tool for such research. However, in some cases, the mere presence of an ESR spectrum is insufficient to ascertain that the presumed diradical is indeed a triplet state.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Ruđer Bošković Institute, HR-10000 Zagreb, Croatia.
In this Letter we report on effects of nucleon-nucleon correlations probed in nucleon transfer reactions with heavy ions. We measured with high efficiency and resolution a complete set of observables for neutron transfer channels in the ^{206}Pb+^{118}Sn system employing a large solid angle magnetic spectrometer, which allowed us to study a wide range of internuclear distances via a detailed excitation function. The coupled channel theory, based on an independent particle transfer mechanism, follows the experimental transfer probabilities for one- and two-neutron pick-up and stripping channels.
View Article and Find Full Text PDFEur Phys J A Hadron Nucl
October 2024
Department of Physics, Technische Universität Darmstadt, 64289 Darmstadt, Germany.
A strong effort will be dedicated in the coming years to extend the reach of ab initio nuclear-structure calculations to heavy doubly open-shell nuclei. In order to do so, the most efficient strategies to incorporate dominant many-body correlations at play in such nuclei must be identified. With this motivation in mind, the present work analyses the step-by-step inclusion of many-body correlations and their impact on binding energies of Calcium and Chromium isotopes.
View Article and Find Full Text PDFInorg Chem
July 2024
CEA, DES, ISEC, DMRC, Univ. Montpellier, Bagnols-sur-Cèze 30207, France.
Actinide +IV complexes with six nitrates [An(NO)] (An = Th, U, Np, and Pu) have been studied by N and O NMR spectroscopy in solution and first-principles calculations. Magnetic susceptibilities were evaluated experimentally using the Evans method and are in good agreement with the ab initio values. The evolution in the series of the crystal field parameters deduced from ab initio calculations is discussed.
View Article and Find Full Text PDFJ Chem Phys
February 2024
Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, People's Republic of China.
It is shown that the four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock equations can be implemented in a unified manner by making use of the atomic nature of the small components of molecular 4-spinors. A model density matrix approximation can first be invoked for the small-component charge/current density functions, which gives rise to a static, pre-molecular mean field to be combined with the one-electron term. As a result, only the nonrelativistic-like two-electron term of the 4C/Q4C/X2C Fock matrix needs to be updated during the iterations.
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