相关论文: Short- and long-range corrected hybrid density fun…

Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…

A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…

A Hartree--Fock analysis of the ground-state electronic structure of the finite spherical jellium model is carried out for systems containing up to $520$ electrons in a positive background field with densities ranging from $10^{-3}$ to $1$.…

We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…

We propose a newly optimized nonlinear point-coupling parameterized interaction, PC-L3R, for the relativistic Hartree-Bogoliubov framework with a further optimized separable pairing force by fitting to observables, i.e., the binding…

Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…

We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semi-local functional inherited…

Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…

The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…

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 formulate a renormalizable pionless effective field theory (Pionless EFT) with a non-perturbative treatment of the Coulomb interaction up to next-to-leading order (NLO) for few-nucleon systems. We extract scattering observables for…

The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…

We present an effective field theory (EFT) at leading order to describe light single-$\Lambda$ hypernuclei. Owing to the weak $\Lambda$ binding and to the $\Lambda N$ short interaction range, meson exchange forces are approximated by…

Photovoltaic materials facilitate the conversion of sunlight into electricity by harnessing the interaction between light and matter, offering an eco-friendly and cost-efficient energy solution. Combining data-driven approaches with static…

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…

We have performed deformed Hartree-Fock+BCS calculations with the Skyrme SIII force for the ground states of even-even nuclei with 2 <= Z <= 114 and N ranging from outside the proton drip line to beyond the experimental frontier in the…

The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…

Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radical cation (H2O)2+ into the correct…

Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy levels at interfaces. We introduce lrLOSC to correct…