Related papers: Connecting Relativistic Density Functional Theory …

Nuclear effective field theories (EFTs) have been developed over the last quarter-century with considerable impact on the description of light and even medium-mass nuclei. At the core of any EFT is a systematic expansion of observables,…

Multireference density functional theory (MR-DFT) provides a pivotal microscopic framework for the description of the ground state properties, low-lying nuclear spectra and transition properties of atomic nuclei. Conventionally, practical…

Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

The energy density functional (EDF) method is currently the only microscopic theoretical approach able to tackle the entire nuclear chart. Nevertheless, it suffers from limitations resulting from its empirical character and deteriorating…

We show how nuclear effective field theory (EFT) and ab initio nuclear-structure methods can turn input from lattice quantum chromodynamics (LQCD) into predictions for the properties of nuclei. We argue that pionless EFT is the appropriate…

A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…

The present paper is the second of a series of publications that aim at investigating relevant directions to turn the nuclear energy density functional (EDF) method as an effective field theory (EFT). The EDF approach has known numerous…

Our model calculations performed in the frame of the Relativistic Mean Field (RMF) approach show how important are the modifications of nucleon Structure Function (SF) in Nuclear Matter (NM) above the saturation point. They originated from…

The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…

Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

We develop a relativistic mean field (RMF) description of deformed nuclei with the pairing correlations in the BCS approximation. The treatment of the pairing correlations for nuclei with the Fermi surface being close to the threshold of…

To obtain an understanding of the structure and reactions of nuclear systems from first principles has been a long-standing goal of nuclear physics. In this respect, few- and many-body systems provide a unique laboratory for studying…

We develop an effective field theory (EFT) for nuclear vibrations. The key ingredients - quadrupole degrees of freedom, rotational invariance, and a breakdown scale around the three-phonon level - are taken from data. The EFT is developed…

The present document focuses on the theoretical foundations of the nuclear energy density functional (EDF) method. As such, it does not aim at reviewing the status of the field, at covering all possible ramifications of the approach or at…

Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…