相关论文: Self-interaction correction with Wannier functions

The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys all 17 known exact constraints for…

In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…

We study the spectral zeta functions associated to the radial Schr\"odinger problem with potential V(x)=x^{2M}+alpha x^{M-1}+(lambda^2-1/4)/x^2. Using the quantum Wronskian equation, we provide results such as closed-form evaluations for…

During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…

Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…

In this survey we gather recent results on Dirac operators coupled with $\delta$-shell interactions. We start by discussing recent advances regarding the question of self-adjointness for these operators. Afterward we switch to an…

Recent studies have theoretically investigated the atomic excitation and ionization induced by the dark matter (DM)-nucleus scattering, and it is found that the suddenly recoiled atom is much more likely to excite or lose its electrons than…

The $GW$ approximation is a widely used framework for studying correlated materials, but it struggles with certain limitations, such as its inability to explain pseudogap phenomena. To overcome these problems, we propose a systematic…

Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…

We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…

First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…

Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…

In this work we consider the two-dimensional Dirac operator with general local singular interactions supported on a closed curve. A systematic study of the interaction is performed by decomposing it into a linear combination of four…

We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…

We analyze a family of singular Schr\"odinger operators with local singular interactions supported by a hypersurface $\Sigma \subset \mathbb{R}^n, n \ge 2$, being the boundary of a Lipschitz domain, bounded or unbounded, not necessarily…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

The general equation from previous work is specialized to a linear potential $V(r)=-a+F r$ acting in the space of spherically symmetric S wave functions. The fine and hyperfine interaction creates then a $\frac1r$-dependence in the…

Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…

Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…

The femtoscopic correlation function has been established in recent years as a high-precision tool for investigating hadron-hadron interactions and exotic states, providing stringent constraints on the dynamics of low-energy strong…