Related papers: Configuration interaction in symmetry-conserving c…

The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency…

Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…

Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

Accurate atomic structure calculations of complicated atoms with 4 or more valence electrons begin to push the memory and time limits of supercomputers. This paper presents a robust method of decreasing the size of \textit{ab initio}…

We study the shape coexistence in the nucleus $^{28}$Si with the nuclear shell model using numerical diagonalizations complemented with variational calculations based on the projected generator-coordinate method. The theoretical electric…

Spectral distribution theory, which can be used to compare microscopic interactions over a broad range of nuclei, is applied in an analysis of two modern effective interactions based on the realistic CD-Bonn potential for $0\hbar\Omega$…

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…

In the latest version of the QMC model, QMC$\pi$-III-T, the density functional is improved to include the tensor component quadratic in the spin-current and a pairing interaction derived in the QMC framework. Traditional pairing strengths…

Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…

A systematic global investigation of differential charge radii has been performed within the CDFT framework for the first time. Theoretical results obtained with conventional covariant energy density functionals and separable pairing…

Although ab-initio calculations of relativistic Brueckner theory lead to large scalar isovector fields in nuclear matter, at present, successful versions of covariant density functional theory neglect the interactions in this channel. A new…

This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…

We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…

The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

A systematic search for extremely deformed structures in the N~Z nuclei of the A~40 mass region has been performed for the first time in the framework of covariant density functional theory. At spin zero such structures are located at high…

The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-ion interactions, an effective electron-electron interaction…