Related papers: A DFT+U type functional derived to explicitly addr…

The magnetic state of UO$_2$ was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the Hubbard-corrected density-functional theory, DFT+U. Up to…

We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…

In the framework of DFT, the lowest triplet excited state, T$_1$, can be evaluated using multiple formulations, the most straightforward of which are UDFT and TDDFT. Assuming the exact XC functional is applied, UDFT and TDDFT provide…

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO$_3$ using Hubbard-corrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard $U$ for…

The purpose of this paper is to introduce a new condition \[ \hbox{(C)$\hspace{1cm} \alpha \int_{0}^{u}f(s)ds \leq uf(u)+\beta u^{2}+\gamma,\,\,u>0$} \] for some $\alpha, \beta, \gamma>0$ with…

A calculation technique in the context of the self-energy functional approach (SFA) and its local form, the dynamical impurity approach (DIA), will be proposed. This technique allows for a precise calculation of the derivatives of the grand…

Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…

The Discrete Fourier Transform (DFT) is widely utilized for signal analysis but is plagued by spectral leakage, leading to inaccuracies in signal approximation. Window functions play a crucial role in mitigating spectral leakage by…

This paper studies the Cauchy problem for the nonlinear fractional power dissipative equation $u_t+(-\triangle)^\alpha u= F(u)$ for initial data in the Lebesgue space $L^r(\mr^n)$ with $\ds r\ge r_d\triangleq{nb}/({2\alpha-d})$ or the…

Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…

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…

We initiate the recently proposed $\boldsymbol{w}$-ensemble one-particle reduced density matrix functional theory ($\boldsymbol{w}$-RDMFT) by deriving the first functional approximations and illustrate how excitation energies can be…

This note is devoted to exploring some analytic-geometric properties of the regularity and capacity associated to the so-called fractional dissipative operator $\partial_t+(-\Delta)^\alpha$, naturally establishing a diagonally sharp…

This thesis report deals with the 1D Hubbard model and the quantum objects that diagonalize the normal ordered Hubbard hamiltonian, among those the so called PseudoFermions (PFs). These PFs have no residual energy interactions, are eta-spin…

We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression…

We investigate the nature of the 5$f$ electrons in the unconventional odd-parity superconductor UTe$_2$, focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using…

The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…

We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…

We develop the extended dynamical mean field theory (E-DMFT) with a view towards realistic applications. {\bf 1)} We introduce an intuitive derivation of the E-DMFT formalism. By identifying the Hartree contributions before the E-DMFT…