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Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the…
The systematics of one-quasiparticle configurations in neutron-rich Sr, Zr, and Mo odd isotopes is studied within the Hartree-Fock-Bogoliubov plus Equal Filling Approximation method preserving both axial and time reversal symmetries.…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
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…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO.…
The interplay between the collective dynamics of the quadrupole and octupole deformation degree of freedom is discussed in a series of Sm and Gd isotopes both at the mean field level and beyond, including parity symmetry restoration and…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
A covariant hyper-nuclear energy density functional (EDF) is derived from in medium nucleon meson vertex functionals, assuring the proper description of nuclear mean-field dynamics. The fundamental SU(3) coupling constants for the…
We report a comprehensive density functional theory (DFT) + $U$ study of the energetics of charged and neutral oxygen defects in both PuO$_{2}$ and $\alpha$-Pu$_{2}$O$_{3}$, and present a quantitative determination of the equilibrium…
An extension of the Barcelona Catania Paris Madrid (BCPM) energy density functional is proposed to deal with odd-mass systems as well as multiquasiparticle excitations. The extension is based on the assumption that the equal filling…
By breaking both the axial and the spatial reflection symmetries, we develop multidimensionally constrained relativistic mean field (MDC-RMF) models. The nuclear shape is assumed to be invariant under the reversion of $x$ and $y$ axes,…
We report a combined experimental and theoretical study of boron carbide under stress/deformation. A special rotating anvil press, the rotating tomography Paris Edinburgh cell (RotoPEC), has been used to apply torsional deformation to boron…
The energy density is the prime parameter to define the deconfinement of quarks and gluons occurring in collisions of heavy ions. Recently, there is mounting evidence that many observables in proton-proton collisions behave in a manner very…
The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…
A novel method for calculating spectroscopic properties of medium-mass and heavy atomic nuclei with an odd number of nucleons is introduced, based on the framework of nuclear energy density functional theory and the particle-core coupling…
The Multi-Reference Energy Density Functional (MR-EDF) approach (also called configuration mixing or Generator Coordinate Method), that is commonly used to treat pairing in finite nuclei and project onto particle number, is re-analyzed. It…
A strong enhancement at low $\gamma$-ray energies has recently been discovered in the $\gamma$-ray strength function of $^{56,57}$Fe. In this work, we have for the first time obtained theoretical $\gamma$ decay spectra for states up to…