Related papers: Measuring nonadiabaticity of molecular quantum dyn…
We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called spin-PLDM. Within a classical trajectory picture, partially linearized…
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic systems. In addition to a quantum…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is conservation of the Quantum Boltzmann…
Open quantum many body systems describe a number of experimental platforms relevant for quantum simulations, ranging from arrays of superconducting circuits to ultracold atoms in optical lattices. Their theoretical understanding is hampered…
We investigate the many-particle and mean-field correspondence for a non-Hermitian N-particle Bose-Hubbard dimer where a complex onsite energy describes an effective decay from one of the modes. Recently a generalized mean-field…
We investigate the quantum effects, in particular the Landau-level quantization, in the scattering of a particle the nonadiabatic classical dynamics of which is governed by an adiabatic invariant. As a relevant example, we study the…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection…
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupling between different electronic states is either inherent…
Fidelity serves as a benchmark for the relieability in quantum information processes, and has recently atracted much interest as a measure of the susceptibility of dynamics to perturbations. A rich variety of regimes for fidelity decay have…
The presence of pairing correlations within the time-dependent density functional theory (TDDFT) extension to superfluid systems, is tantamount to the presence of a quantum collision integral in the evolution equations, which leads to an…
Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
The quantum adiabatic theorem is fundamental to time dependent quantum systems, but being able to characterize quantitatively an adiabatic evolution in many-body systems can be a challenge. This work demonstrates that the use of appropriate…
Theoretical approaches to nonequilibrium many-body dynamics generally rest upon an adiabatic assumption, whereby the true dynamics is represented as a sequence of equilibrium states. Going beyond this simple approximation is a notoriously…
Analog Quantum Simulators offer a route to exploring strongly correlated many-body dynamics beyond classical computation, but their predictive power remains limited by the absence of quantitative error estimation. Establishing rigorous…
Recently proposed non-adiabatic ring polymer molecular dynamics (NRPMD) approach has shown to provide accurate quantum dynamics by incorporating explicit electronic state descriptions and nuclear quantizations. Here, we present a rigorous…
High performance quantum information processing requires efficient control of undesired decohering effects, which are present in realistic quantum dynamics. To deal with this issue, a powerful strategy is to employ transitionless quantum…