Related papers: Microscopically-constrained Fock energy density fu…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
We derive density-dependent corrections to the in-medium nucleon-nucleon interaction from the leading-order chiral three-nucleon force. To this order there are six distinct one-loop diagrams contributing to the in-medium nucleon-nucleon…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
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).…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
Many common Skyrme functionals present ferromagnetic instabilities or unrealistic density dependence of the spin-dependent Landau parameters. To solve these problems, we consider the Skyrme interaction as a density-functional rather than a…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
The time-dependent version of nuclear density functional theory, using functionals derived from Skyrme interactions, is able to approximately describe nuclear dynamics. We present time-dependent results of calculations of dipole resonances,…
Calculations for infinite nuclear matter with realistic nucleon-nucleon interactions suggest that the isoscalar effective mass (IEM) of a nucleon at the saturation density equals $m^*/m\sim 0.8\pm 0.1$, at variance with empirical data on…
This work presents a computer program that performs symmetry-unrestricted 3D nuclear time-dependent density function theory (DFT) calculations. The program features the augmented Lagrangian constraint in the static calculation. This allows…
We present a determination of optical potentials using the double-folding method based on chiral effective field theory nucleon-nucleon interactions at next-to-next-to-leading order combined with dispersion relations to constrain the…
The origin of the nuclear tensor interaction in the covariant energy density functional (EDF) is presented in this work, associated with the Fock diagrams of Lorentz scalar and vector couplings. With this newly obtained relativistic…
We extend a recent chiral approach to nuclear matter by including the most general (momentum-independent) NN-contact interaction. Iterating this two-parameter contact-vertex with itself and with one-pion exchange the emerging energy per…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
We study the nucleon electromagnetic form factors (EM FFs) using a recently developed method combining Chiral Effective Field Theory ($\chi$EFT) and dispersion analysis. The spectral functions on the two-pion cut at $t > 4 M_\pi^2$ are…
We present the evolution of the shell structure of nuclei in Hartree-Fock calculations using Skyrme's density-dependent effective nucleon-nucleon interaction. The role of the tensor part of the Skyrme interaction to the Hartree-Fock…
By invoking a divide-and-conquer strategy, subsystem DFT dramatically reduces the computational cost of large-scale, \textit{ab-initio} electronic structure simulations of molecules and materials. The central ingredient setting subsystem…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The conventional Skyrme interaction is generalized by adding zero-range charge-symmetry-breaking and charge-independence-breaking terms, and the corresponding energy density functional is derived. It is shown that the extended model…