Related papers: Full self-consistency in Fermi-orbital self-intera…
We develop a systematic self-consistent perturbative expansion for the self energy of Hubbard-like models. The interaction lines in the Feynman diagrams are dynamically screened by the charge fluctuations in the system. Although the formal…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…
Studying the strong correlation effects in interacting Dirac fermion systems is one of the most challenging problems in modern condensed matter physics. The long-range Coulomb interaction and the fermion-phonon interaction can lead to a…
We develop a self-contained approach to bosonization and refermionization using the Keldysh functional integral. Starting from fermionic particles, we bosonize the system and obtain a description in terms of the Tomonaga-Luttinger liquid,…
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…
We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
We use our recently developed functional bosonization approach to bosonize interacting fermions in arbitrary dimension $d$ beyond the Gaussian approximation. Even in $d=1$ the finite curvature of the energy dispersion at the Fermi surface…
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,…
We carefully study how the fermion-fermion interactions affect the low-energy states of a two-dimensional spin-$1/2$ fermionic system on the kagom\'{e} lattice with a quadratic band crossing point. With the help of the renormalization group…
We discuss the application of hybrid over-relaxation, even-odd preconditioning and a modified local updating procedure to the local bosonic fermion algorithm. Studies on autocorrelation times and the tuning of the parameters of the…
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and can manifest as a slowly converging quadrature error when…
We compare different versions of a bosonic description for systems of interacting fermions, with particular emphasis on the free energy functional. The bosonic effective action makes the issue of symmetries particularly transparent and we…
The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…
We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…