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A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…

Materials Science · Physics 2023-05-22 Stefanos Giaremis , Joseph Kioseoglou , Eleni Chatzikyriakou

We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…

Strongly Correlated Electrons · Physics 2015-05-13 Paola Gori-Giorgi , Michael Seidl , G. Vignale

Symmetry is a cornerstone of quantum mechanics and materials theory, underpinning the classification of electronic states and the emergence of complex phenomena such as magnetism and superconductivity. While symmetry breaking in density…

We derive from the subleading contributions to the chiral three-nucleon force (short-range terms and relativistic corrections, published in Phys. Rev. C84, 054001 (2011)) a density-dependent two-nucleon interaction $V_\text{med}$ in…

Nuclear Theory · Physics 2018-12-05 N. Kaiser , V. Niessner

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…

Chemical Physics · Physics 2010-12-27 Oleg A. Vydrov , Troy Van Voorhis

Interactions of neutrinos with nuclei in the energy ranges relevant for the MiniBooNE, T2K, NO$\nu$A, MINER$\nu$A and MINOS experiments are discussed. It is stressed that any theoretical treatment must involve all the relevant reaction…

Nuclear Theory · Physics 2012-11-12 U. Mosel , O. Lalakulich

The Lagrangian density of Relativistic Hadrodynamics (RHD) is extended by introducing non-linear derivative (NLD) interactions of the nucleon with the meson fields. As a consequence, the nucleon selfenergy becomes both momentum and density…

Nuclear Theory · Physics 2009-08-17 T. Gaitanos , M. Kaskulov , U. Mosel

The relativistic configuration-interaction density functional theory is developed for even-even and odd-odd nuclei and is used to predict the nuclear matrix element of the neutrinoless $\beta\beta$ ($0\nu\beta\beta$) decay in nucleus…

Nuclear Theory · Physics 2025-03-03 Y. K. Wang , P. W. Zhao , J. Meng

Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…

Chemical Physics · Physics 2024-07-16 Samuel A. Slattery , Edward F. Valeev

As the residual interaction of quantum chromodynamics in low-energy region, the nucleon-nucleon (NN) potential can only be exactly described by the model picture now. In the Bonn potential, one of the most well-known NN interaction models,…

Nuclear Theory · Physics 2022-11-23 Jinniu Hu , Chencan Wang

The long-range terms of the subleading chiral three-nucleon force [published in Phys.\,Rev.\,C77, 064004 (2008)] are specified to the case of three neutrons. From these $3n$-interactions an effective density-dependent neutron-neutron…

Nuclear Theory · Physics 2020-12-21 N. Kaiser

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…

Chemical Physics · Physics 2013-10-31 E. Rasanen , A. Odriazola , I. Makkonen , A. Harju

A detailed study is made for the nucleon-nucleon interaction based on relativistic mean field theory in which the potential is explicitly expressed in terms of mass and the coupling constant of the meson fields. A unified treatment for…

Nuclear Theory · Physics 2015-05-20 S. K. Biswal , S. K. Singh , M. Bhuyan , S. K. Patra

Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…

Mesoscale and Nanoscale Physics · Physics 2009-11-11 C. Toher , S. Sanvito

We show that non-standard neutrino self-interactions can lead to total flavor equipartition in a dense neutrino gas, such as those expected in core-collapse supernovae. In this first investigation of this phenomenon in the multi-angle…

High Energy Astrophysical Phenomena · Physics 2023-05-17 Sajad Abbar

The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…

The nuclear symmetry energy $E_{sym}(\rho)$ and its density slope $L(\rho)$ can be decomposed analytically in terms of the single-nucleon potential in isospin asymmetric nuclear matter. Using three popular nuclear effective interaction…

Nuclear Theory · Physics 2012-03-27 Rong Chen , Bao-Jun Cai , Lie-Wen Chen , Bao-An Li , Xiao-Hua Li , Chang Xu

Effects of the short-range tensor interaction on the density-dependence of nuclear symmetry energy are examined by applying an approximate expression for the second-order tensor contribution to the symmetry energy derived earlier by G.E.…

Nuclear Theory · Physics 2011-07-05 Ang Li , Bao-An Li

Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…

Nuclear Theory · Physics 2015-06-11 Takashi Nakatsukasa

The self-interaction corrected density-functional calculations are performed for Re impurities and their pairs in silicon. Rhenium ions form in the host crystal not very tight pairs, with impurities separated by one Si atom or by a distance…

Materials Science · Physics 2012-07-13 Malgorzata Wierzbowska
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