Related papers: Ab initio dynamical vertex approximation
Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
We propose a novel penalty method framework for the non-self-adjoint topology optimization problems, taking compliant mechanism problems as an example, by incorporating a convex nonlocal perimeter approximation scheme. We rigorously analyze…
We investigate the role of non-local correlations in LiFeAs by exploring an ab-initio-derived multi-orbital Hubbard model for LiFeAs via the Two-Particle Self-Consistent (TPSC) approach. The multi-orbital formulation of TPSC approximates…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We develop the geometric and homological framework for non-commutative $n$-ary $\Gamma$-semirings by constructing a sheaf and derived theory over their non-commutative $\Gamma$-spectrum. Starting with a non-commutative $n$-ary…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is…
We further develop an extended dynamical mean field approach introduced earlier. It goes beyond the standard $D=\infty$ dynamical mean field theory by incorporating quantum fluctuations associated with intersite (RKKY-like) interactions.…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…