Related papers: An efficient method for strongly correlated electr…
In nuclear physics, Density Functional Theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the…
Magnetic reconnection (MR) plays a fundamental role in plasma dynamics under many different conditions, from space and astrophysical environments to laboratory devices. High-resolution in-situ measurements from space missions allow to study…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
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…
The influence of strong internal forces on photon-assisted scattering and on the displacement mechanism of magnetoconductivity oscillations in a two-dimensional (2D) electron gas is theoretically studied. The theory is applied to the highly…
Motivated by recent experimental reports, we carry out a Fermi liquid many-body calculation of the interaction induced renormalization of the spin susceptibility and effective mass in realistic two dimensional (2D) electron systems as a…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
We applied renormalized singles (RS) in the multireference density functional theory (DFT) to calculate accurate energies of ground and excited states. The multireference DFT approach determines the total energy of the $N$-electron system…
We extend the density matrix renormalization group method to exploit Parity, $C_2$ (rotation by $\pi$) and electron-hole symmtries of model Hamiltonians. We demonstrate the power of this method by obtaining the lowest energy states in all…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
A 2D square, two-bands, strongly correlated and non-integrable system is analysed exactly in the presence of many-body spin-orbit interactions via the method of Positive Semidefinite Operators. The deduced exact ground states in the high…
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very…
In attempt to explore half-metallic properties of the double perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g-states of these compounds. All parameters of such…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
The ground state of two-dimensional electron systems (2DESs) at low Landau level filling factors ($\nu\lesssim1/6$) has long been a topic of interest and controversy in condensed matter. Following the recent breakthrough in the quality of…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
In order to gain a deep insight into $f$-electron properties of filled skutterudite compounds from a microscopic viewpoint, we investigate the multiorbital Anderson model including Coulomb interactions, spin-orbit coupling, and crystalline…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is based on the equations of motion for the so-called natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix. Exact TDRNOT can be…