Related papers: Configuration Mixing within the Energy Density Fun…
Electronic structure methods that exploit nonorthogonal Slater determinants face the challenge of efficiently computing nonorthogonal matrix elements. In a recent publication, H. G. A. Burton, J. Chem. Phys. 154, 144109 (2021), I introduced…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
In the framework of nuclear energy density functional (EDF) methods, many nuclear phenomena can be related to the deformation of intrinsic states. Their accurate modeling relies on the correct description of the change of nuclear binding…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
(See paper for full abstract) This study reports on the benchmarking of a protocol for the adjustment of the parameters of a local leading-order (LO) T=1 (like-particle) pairing EDF that consists in adjusting the density-dependence of the…
There is an ongoing quest to improve on the spectroscopic quality of nuclear energy density functionals (EDFs) of the Skyrme type through extensions of its traditional form. One direction for such activities is the inclusion of terms of…
We discuss the construction of a nuclear Energy Density Functional (EDF) from ab initio calculations, and we advocate the need of a methodical approach that is free from ad hoc assumptions. The equations of state (EoS) of symmetric nuclear…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We propose a new scheme for constructing an effective-field-theory-based interaction to be used in the energy-density-functional (EDF) theory with specific assumptions for defining a power counting. This procedure is developed through the…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Nuclear energy density functionals (EDFs) have a long history of success in reproducing properties of nuclei across the table of the nuclides. They capture quantitatively the emergent features of bound nuclei, such as nuclear saturation and…
A current objective of low-energy nuclear theory is to build non-empirical nuclear energy density functionals (EDFs) from underlying inter-nucleon interactions and many-body perturbation theory (MBPT). The density matrix expansion (DME) of…
Energy density functional (EDF) theory provides a unified framework for the description of nuclei and of infinite nuclear matter. In principle, it facilitates direct connections between nuclear data and the nuclear equation of state (EoS).…
I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application…
The multiconfiguration Dirac-Fock (MCDF) model uses a linear combination of Slater determinants to approximate the electronic $N$-body wave function of a relativistic molecular system, resulting in a coupled system of nonlinear eigenvalue…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…