Related papers: The Quantified NTO Analysis for the Electronic Exc…
We systematically investigate the possible complex transition origin of electronic excitations of giant molecular systems by using the recently proposed QNTO analysis [J.-H. Li, J.-D. Chai, G. Y. Guo and M. Hayashi, Chem. Phys. Lett., 2011,…
We show that the transition origins of electronic excitations identified by quantified natural transition orbital (QNTO) analysis can be employed to connect potential energy surfaces (PESs) according to their character across a widerange of…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory.…
Quenches are now routinely used in synthetic quantum systems to study a variety of fundamental effects, including ergodicity breaking, light-cone-like spreading of information, and dynamical phase transitions. It was shown recently that the…
We combine theoretical and experimental efforts to propose a method for studying energy fluctuations, in particular, to obtain the related bi-stochastic matrix of transition probabilities by means of simple measurements at the end of a…
In this paper, I give an overview of some selected results in quantum many body theory, lying at the interface between mathematical quantum statistical mechanics and condensed matter theory. In particular, I discuss some recent results on…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
A quantum point contact (QPC) is a very basic nano-electronic device: a short and narrow transport channel between two electron reservoirs. In clean channels electron transport is ballistic and the conductance $G$ is then quantised as a…
Dynamical quantum phase transitions (DQPTs) extend the concept of phase transitions and thus universality to the non-equilibrium regime. In this letter, we investigate DQPTs in a string of ions simulating interacting transverse-field Ising…
The dynamical generation of complex correlations in quantum many-body systems is of renewed interest in the context of quantum chaos, where the out-of-time-ordered (OTO) correlation function appears as a convenient measure of scrambling. To…
Quantum phase transitions occur at zero temperature when some non-thermal control-parameter like pressure or chemical composition is changed. They are driven by quantum rather than thermal fluctuations. In this review we first give a…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
As a measure of information scrambling and quantum chaos, out-of-time-ordered correlator (OTOC) plays more and more important role in many different fields of physics. In this work, we verify that the OTOC can also be used as a prober of…
Closed quantum many-body systems out of equilibrium pose several long-standing problems in physics. Recent years have seen a tremendous progress in approaching these questions, not least due to experiments with cold atoms and trapped ions…
Quantum Optimal Control Theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in Hilbert space. This theory must be…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…