Related papers: Wavefunction-based correlated ab initio calculatio…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The surface conductivity for conduction electrons with a fixed chirality in a topological insulator with impurities scattering is considered. The surface excitations are described by the Weyl Hamiltonian. For a finite chemical potential one…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
In the presence of crystalline symmetries, second-order topological insulators can be featured by the polarization which is believed identical to the Wannier center. In this Letter, we show that second-order topological insulators are…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
The ground state at 4/11 filling factor is very well understood [Phys. Rev. Lett. 112, 016801 (2014)] in terms of the 1/3 filled second effective Landau level of the composite fermions whose correlations resemble with that of electrons in…
In this paper we study nonequilibrium dynamics of one dimensional Bose gas from the general perspective of dynamics of integrable systems. After outlining and critically reviewing methods based on inverse scattering transform, intertwining…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
We study the optical response of VO2 in the M1 insulating phase using methods based on density functional theory in its most recent developments. We start from a hybrid functional approach which may be a good starting point to carry out…
Using positional data from video-microscopy and applying the equipartition theorem for harmonic Hamiltonians, we determine the wave-vector-dependent normal mode spring constants of a two-dimensional colloidal model crystal and compare the…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
We introduce Gutzwiller-correlated wave functions for the variational investigation of general multi-band Hubbard models. We set up a diagrammatic formalism which allows us to evaluate analytically ground-state properties in the limit of…
We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various anomalies contained in the…
We provide a theoretical analysis for the intermediate scattering function typically measured in depolarized dynamic light scattering experiments. We calculate the field autocorrelation function $g_1^{\rm VH}(Q,t)$ in dependence on the wave…
We study the ground state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small ($\sim 3$) to very large ($\sim 10^7$) particle numbers. We use the correlated two-body basis functions and the…
Momentum-dependent local ansatz (MLA) wavefunction approach to correlated electrons in solids has been extended to the quasiparticle excited states on the basis of the Fermi liquid picture. The quasiparticle energy is derived from the…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…