Related papers: Improving intermolecular interactions in DFTB3 usi…
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric…
We propose new approach for treatment of local and non-local interactions in correlated electronic systems, which uses self-energy and the two-particle irreducible vertices, obtained from (extended) dynamical mean-field theory, as an input…
We calculate pair potential curves for interacting Rydberg atoms in a constant electric field and use them to determine the effective $C_3$ dipole-dipole and $C_6$ van der Waals coefficients. We compare the $C_3$ and $C_6$ with experiments…
The comparison study of high pressure superconducting state of recently synthesized H$_3$S and PH$_3$ compounds are conducted within the framework of the strong-coupling theory. By generalization of the standard Eliashberg equations to…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…
We examine the phase diagram of the extended Hubbard model on a square lattice, for both attractive and repulsive nearest-neighbor interactions, using CDMFT+HFD, a combination of Cluster Dynamical Mean Field theory (CDMFT) and a…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
We investigate the formation of self-bound states in a one-dimensional dipolar Bose gas under the influence of both strong short-range repulsive and strong non-local attractive interactions. While conventional methods like the Bogoliubov…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
The phase ordering kinetics of emergent orders in correlated electron systems is a fundamental topic in non-equilibrium physics, yet it remains largely unexplored. The intricate interplay between quasiparticles and emergent order-parameter…
We use the recently developed soft-potential-enhanced Poisson-Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to…
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Charged particle multiplicity fluctuations in Pb-Pb collisions are studied for the central events generated using EPOS3 (hydro and hydro+cascade) at $\sqrt{s_{\mathrm{NN}}}\text{ = 2.76 TeV}$. Intermittency analysis is performed in the…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
We report a more than 10-fold enhancement of the piezoelectric coefficient $d_{33}$ of polycrystalline CH$_3$NH$_3$PbI$_3$ (MAPbI$_3$) films when interfacing them with ferroelectric PbZr$_{0.2}$Ti$_{0.8}$O$_3$ (PZT). Piezo-response force…
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…