Related papers: Measuring nonadiabaticity of molecular quantum dyn…
The ability to accurately control a quantum system is a fundamental requirement in many areas of modern science such as quantum information processing and the coherent manipulation of molecular systems. It is usually necessary to realize…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
Spontaneous symmetry breaking mechanism in quantum phase transitions manifests the existence of degenerate groundstates in broken symmetry phases. To detect such degenerate groundstates, we introduce a quantum fidelity as an overlap…
The non-Hermitian paradigm of quantum systems displays salient features drastically different from Hermitian counterparts. In this work, we focus on one such aspect, the difference of evolving quantum ensembles under $H_{\mathrm{nh}}$…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…
We introduce a method of characterization of non-Markovianity using coherence of a system interacting with the environment. We show that under the allowed incoherent operations, monotonicity of a valid coherence measure is affected due to…
We derive an exact quantum propagator for nonadiabatic dynamics in multi-state systems using the mapping variable representation, where classical-like Cartesian variables are used to represent both continuous nuclear degrees of freedom and…
We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly determine initial conditions for a realistic system, we…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
We introduce a versatile method to compute electronic steady state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is…
Standard approaches for uncertainty quantification in cardiovascular modeling pose challenges due to the large number of uncertain inputs and the significant computational cost of realistic three-dimensional simulations. We propose an…
We present a general extension of the metadynamics allowing for an automatic sampling of quantum property manifolds (ASQPM) giving rise to functional landscapes that are analogous to the potential energy surfaces in the frame of the…
In this paper we present a detailed critical study of several recently proposed non-Markovianity measures. We analyse their properties for single qubit and two-qubit systems in both pure-dephasing and dissipative scenarios. More…
We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the…
We present an alternative, univocal characterization of the continuous transition from atomic to molecular shape in the Coulomb system constituted by two identical particles and a third particle with the opposite charge, as the mass ratio…
In this article, we propose a Frozen Gaussian Sampling (FGS) algorithm for simulating nonadiabatic quantum dynamics at metal surfaces with a continuous spectrum. This method consists of a Monte-Carlo algorithm for sampling the initial wave…
The study of many-body quantum dynamics in strongly-correlated systems is extremely challenging. To date few numerical methods exist which are capable of simulating the non-equilibrium dynamics of two-dimensional quantum systems, in part…
In this article we review a less known unperturbative and powerful many-body method in the framework of classical statistical mechanics and then we show how it works by means of explicit calculations for a nontrivial classical model. The…
We review recent developments in the theory of interacting quantum many-particle systems that are not in equilibrium. We focus mainly on the nonequilibrium generalizations of the flow equation approach and of dynamical mean-field theory…
The geometric properties of quantum states is fully encoded by the quantum geometric tensor. The real and imaginary parts of the quantum geometric tensor are the quantum metric and Berry curvature, which characterize the distance and phase…