Related papers: Particle-Number Restoration within the Energy Dens…

The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…

The Similarity Renormalization Group (SRG) is a continuous series of unitary transformations that can be implemented as a flow equation. When the relative kinetic energy ($\Trel$) is used in the SRG generator, nuclear structure calculations…

First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…

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…

We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

Pairing correlations are ubiquitous in low-energy states of atomic nuclei. To incorporate them within nuclear density functional theory, often used for global computations of nuclear properties, pairing functionals that generate nucleonic…

In a quantum Fermi system the energy per particle calculated at the second order beyond the mean-field approximation diverges if a zero-range interaction is employed. We have previously analyzed this problem in symmetric nuclear matter by…

Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…

The equation of state with quantum statistics corrections is used for particle number fluctuations $\omega$ of isotopically symmetric nuclear matter with interparticle van der Waals and Skyrme local density interactions. The fluctuations,…

We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a…

This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…

This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…

We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…

An overview is given of the theoretical work on nucleon spectral functions in finite nuclei. The consequences of the observed spectral strength distribution are then considered in the context of the nuclear-matter saturation problem.…

We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…

Eighty years after its experimental discovery, a microscopic description of induced nuclear fission based solely on the interactions between neutrons and protons and quantum many-body methods still poses formidable challenges. The goal of…

A relativistic extension of the particle-particle hole-hole ring-diagram many-body formalism is developed by using the Dirac equation for single-particle motion in the medium. Applying this new formalism, calculations are performed for…

We use a recently improved density-matrix expansion to calculate the nuclear energy density functional in the framework of in-medium chiral perturbation theory. Our calculation treats systematically the effects from $1\pi$-exchange,…

The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…