Related papers: Configuration interaction projected density functi…
Density profiles are investigated arising in a critical Ising model in two dimensions which is confined to a rectangular domain with uniform or mixed boundary conditions and arbitrary aspect ratio. For the cases in which the two vertical…
Spin density wave (SDW) states at quarter-filling, which coexist with charge density wave (CDW) states, have been examined where the critical temperature is calculated for an extended Hubbard model with long range repulsive interactions.…
Spin-wave excitations of quarter-filled spin-density-wave state, which coexists with charge ordering, have been studied for one-dimensional extended Hubbard model with the nearest-neighbor repulsive interaction (V) and next-nearest-neighbor…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
Motivated by experiments on sheared suspensions that show a transition between ordered and disordered phases, we here study the long-time behavior of a sheared and overdamped 2-d system of particles interacting by repulsive forces. As a…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
We study the Josephson junction mediated by the quantum spin Hall edge states and show that electron-electron interactions lead to a dissipationless fractional Josephson effect in the presence of time-reversal symmetry. Surprisingly, the…
Dusty plasmas, composed of electrons, ions, neutral particles, and charged dust grains, exhibit self-organization phenomena such as string-like structures observed in microgravity experiments. The formation of these structures is influenced…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
A consistent local approach to the study of interacting relativistic fermion systems with a condensation of bare particles in its ground or vacuum state, which may has a finite matter density, is developed. The attention is payed to some of…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
Quasi-localised modes appear in the vibrational spectrum of amorphous solids at low-frequency. Though never formalised, these modes are believed to have a close relationship with other important local excitations, including shear…
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…
Multiple dissipative self-assembly protocols designed to create novel structures or to reduce kinetic traps have recently emerged. Specifically, temporal oscillations of particle interactions have been shown effective at both aims, but…
The collective properties of spin-crossover chains are studied. Spin-crossover compounds contain ions with a low-spin ground state and low lying high-spin excited states and are of interest for molecular memory applications. Some of them…
Effects of coupling between phonon distortions and stripe-like spin waves in the CuO plane of HgBa$_2$CuO$_4$ are studied by band calculations. Local exchange enhancements depend sensitively on the local structure around Cu sites.…
What happens when one of the parameters governing the dynamics of a long-range interacting system of particles in thermal equilibrium is abruptly changed (quenched) to a different value? While a short-range system, under the same…
The relative effects of variation of the fine structure constant alpha=e^2/hc and dimensionless strong interaction parameter m_q/Lambda_{QCD} are enhanced 5-6 orders of magnitude in very narrow ultraviolet transition between the ground and…
We calculate the power spectrum of density fluctuations in the statistical non-equilibrium field theory for classical, microscopic degrees of freedom to first order in the interaction potential. We specialise our result to cosmology by…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…