Related papers: Deformation properties of the BCP energy density f…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
The CDF experiment at the Tevatron $p\bar{p}$ collider has pioneered and established the role of hadron collisions in exploring flavor physics through a broad program that is now at its full maturity. We report new results sensitive to…
The low-energy nuclear structure and two-neutrino double-$\beta$ ($2\nu\beta\beta$) decay are studied within the interacting boson model (IBM) that is based on the nuclear energy density functional (EDF). The IBM Hamiltonian describing the…
The ELYO functional proposed in [M. Grasso, D. Lacroix, and C. J. Yang, Phys. Rev. C \textbf{95}, 054327 (2017)] belongs to the family of energy-density functionals (EDFs) inspired by effective-field theories (EFTs) and constrained by…
A generalization of the parton-like formula is used for the first time to find the differential distributions in the inclusive semileptonic weak decays of the B meson. The main features of this new approach are the treatment of the b-quark…
The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether…
We describe the fission dynamics of $^{240}$Pu within an implementation of the Density Functional Theory (DFT) extended to superfluid systems and real-time dynamics. We demonstrate the critical role played by the pairing correlations, which…
The quadrupole collectivity in Nd, Sm, Gd, Dy, Er, Yb, Hf and W nuclei with neutron numbers 122 $\le$ N $\le$ 156 is studied, both at the mean field level and beyond, using the Gogny energy density functional. Besides the robustness of the…
We provide new values for the model parameters of the covariant constituent quark model (with built--in infrared confinement) in the meson sector by a fit to the leptonic decay constants and a number of electromagnetic decays. We then…
The symmetry energy, the neutron pressure and the asymmetric compressibility of deformed neutron-rich even-even nuclei are calculated on the examples of Kr and Sm isotopes within the coherent density fluctuation model using the symmetry…
The properties of dynamic (least action) fission paths are analyzed and compared to the ones of the more traditional static (least energy) paths. Both the BCPM and Gogny D1M energy density functionals are used in the calculation of the HFB…
Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (ML-GAP)…
A self-consistent 1-D model was developed to study the effect of the electron energy distribution function (EEDF) on power deposition and plasma density profiles in a planar inductively coupled plasma (ICP) in the non-local regime (pressure…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…