Related papers: An improved density matrix expansion for spin-unsa…
Background: Neutron-skin thickness is an excellent indicator of isovector properties of atomic nuclei. As such, it correlates strongly with observables in finite nuclei that depend on neutron-to-proton imbalance and the nuclear symmetry…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
We use the finite amplitude method (FAM), an efficient implementation of the quasiparticle random phase approximation, to compute beta-decay rates with Skyrme energy-density functionals for 3983 nuclei, essentially all the medium-mass and…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
We employ a microscopic approach that examines the impact of isospin dynamics on the process of low energy nuclear fusion along an isotope chain and dependence on deformation. Our method utilizes the density constrained time-dependent…
We study the effect of time-odd components of the Skyrme energy density functionals on the ground state of finite nuclei and in nuclear matter. The spin-density dependent terms, which have been recently proposed as an extension of the…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
We extend density-matrix expansions in nuclei to higher orders in derivatives of densities and test their convergence properties. The expansions allow for converting the interaction energies characteristic to finite- and short-range nuclear…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
Using an energy density functional (EDF) based on the thermodynamic Gibbs-Duhem relation, found equivalent to the standard Skyrme EDF for infinite nuclear matter, it is demonstrated that the parameters of this EDF are not uniquely…
In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…
Background: The Skyrme energy density functional is widely used in mean-field calculations of nuclear structure and dynamics. However, its reliance on phenomenology may compromise its isovector properties and its performance for exotic…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
Energy Density Functionals are of major interest for the study of the atomic nucleus as, coupled with mean-field and beyond N-body approaches, they are applicable to the whole nuclear chart, including superheavy elements. On the one hand,…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Several variants of the recently proposed Density Matrix Embedding Theory (DMET) [G. Knizia and G. K-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)] are formulated and tested. We show that spin symmetry breaking of the lattice mean-field…
The nuclear symmetry energy is defined by the second derivative of the energy per nucleon with respect to the proton-neutron asymmetry, and is sometimes approximated by the energy difference between the neutron matter and the symmetric…
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…