Related papers: Configuration interaction in symmetry-conserving c…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
A systematic global investigation of pairing properties based on all available experimental data on pairing indicators has been performed for the first time in the framework of covariant density functional theory. It is based on separable…
The configuration interaction (CI) is a versatile wavefunction theory for interacting fermions but it involves an extremely long CI series. Using a symmetric tensor decomposition (STD) method, we convert the CI series into a compact and…
Nuclear density functional theory (DFT) is able to reproduce the saturation properties of nuclear matter, as well as properties of finite nuclei. Consequently, the DFT calculations are applicable to nuclei across a wide range of masses on…
[Background] Predictions of spectroscopic properties of low-lying states are critical for nuclear structure studies. Theoretical methods can be particularly involved for odd-mass nuclei because of the interplay between the unpaired nucleon…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
We describe in detail a full configuration interaction (CI) method designed to analyze systems of quantum dots. This method is capable of exploring large regions of parameter space, like more approximate approaches such as Heitler London…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
We present a theoretical framework to quantify statistical uncertainties in covariant density functional theory (CDFT) for both nuclear matter and finite nuclei, based on a relativistic point-coupling energy density functional (EDF). By…
Covariant density functional theory is solved in 3D lattice space by implementing the preconditioned conjugate gradient method with a filtering function (PCG-F). It considerably improves the computational efficiency compared to the previous…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
We present a self-consistent theory for the description of the spectroscopic properties of odd nuclei which includes exact blocking, particle-number and angular-momentum projection and configuration mixing. In our theory the pairing…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
The ground-state properties and shape evolution of even-even hafnium isotopes ranging from $N=80$ to the neutron dripline are thoroughly examined using Covariant Density Functional Theory (CDFT) with density-dependent effective…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…