Related papers: Time-dependent natural orbitals and occupation num…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
We present a general theory of multiorbital spin waves in magnetically ordered metallic systems. Motivated by the itinerant magnetism of iron-based superconductors, we compare the magnetic excitations for two different scenarios: when the…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
The role of orbital ordering on metal-insulator transition of transition-metal oxides is investigated by the cluster self-consistent field approach in the strong correlation regime. A clear dependence of the insulating gap on the orbital…
The analysis of the terminating bands has been performed in the relativistic mean field framework. It was shown that nuclear magnetism provides an additional binding to the energies of the specific configuration and this additional binding…
The nature of the effective spin Hamiltonian and magnetic order in the honeycomb iridates is explored by considering a trigonal crystal field effect and spin-orbit coupling. Starting from a Hubbard model, an effective spin Hamiltonian is…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
We compute exactly the distribution of the occupation time in a discrete {\em non-Markovian} toy sequence which appears in various physical contexts such as the diffusion processes and Ising spin glass chains. The non-Markovian property…
In this work, we consider a composite atom-cavity system interacting with a ring resonator. In such a structure, time crystal regime can be observed. We show that a quadratic observation time dependence of the system's sensitivity to…
In this contribution we determine the exact solution for the ground-state wave function of a two-particle correlated model atom with harmonic interactions. From that wave function, the nonidempotent one-particle reduced density matrix is…
Coherent states in the time-energy plane provide a natural basis to study adiabatic scattering. We relate the (diagonal) matrix elements of the scattering matrix in this basis with the frozen on-shell scattering data. We describe an exactly…
A new class of time-energy uncertainty relations is directly derived from the Schr\"odinger equations for time-dependent Hamiltonians. Only the initial states and the Hamiltonians, but neither the instantaneous eigenstates nor the full…
The main goal of the present paper is to convince that it is feasible to construct a `periodic orbit theory' of localization by extending the idea of classical action correlations. This possibility had been questioned by many researchers in…
The kinetic energy operator with position-dependent-mass in cylindrical coordinates is obtained. The separability of the corresponding Schr\"odinger equation is discussed within radial cylindrical mass settings. Azimuthal symmetry is…
We study the occurence of delay mechanisms other than periodic orbits in systems with time dependent potentials that exhibit chaotic scattering. By using as model system two harmonically oscillating disks on a plane, we have found the…
A number of recent experiments exhibit electronic anisotropy in the iron pnictides, and there is a growing body of experimental evidence that its origin is related to orbital ordering in Fe d_{xz} and d_{yz} orbitals. We examine this…
Random contractions (sub-unitary random matrices) appear naturally when considering quantized chaotic maps within a general theory of open linear stationary systems with discrete time. We analyze statistical properties of complex…
We introduce an approach to scattering problems in theories with non-Hermitian Hamiltonian, usually known as PT-symmetric quantum theories, by means of the adiabatic switching of the interaction. The modifications of usual methods needed to…