Related papers: New approach to Fully Nonlinear Adiabatic TWM Theo…
We present a geometrical representation of sum frequency generation process in the undepleted pump approximation. The analogy of such dynamics with the known optical Bloch equations is discussed. We use this analogy to present a novel…
A comprehensive physical model of adiabatic three wave mixing is developed for the fully nonlinear regime, i.e. without making the undepleted pump approximation. The conditions for adiabatic evolution are rigorously derived, together with…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
The constraint coordinate-momentum phase space (CPS) formulation of finite-state quantum systems has recently revealed that the triangle window function approach is an isomorphic representation of the exact population-population correlation…
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…
We show that in a quantum adiabatic evolution, even though the adiabatic approximation is valid, the total phase of the final state indicated by the adiabatic theorem may evidently differ from the actual total phase. This invalidates the…
We examine the validity of a potential extension of the adiabatic theorem to quantum quenches, i.e., nonadiabatic changes. In particular, the transverse field Ising model (TFIM) and the axial next nearest neighbor Ising (ANNNI) model are…
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is…
We analyze the operation of a molecular machine driven by the non-adiabatic variation of external parameters. We derive a formula for the integrated flow from one configuration to another, obtain a "no-pumping theorem" for cyclic processes…
We give a gauge description of the adiabatic charge pumping in closed systems, both in Abelian and non-Abelian processes, and by means of asymptotic Wilson loops in a suitable parameter manifold. Our geometric formulation provides new…
We study the tunneling mechanism of nonlinear optical processes in solids induced by strong coherent laser fields. The theory is based on an extension of the Landau-Zener model with nonadiabatic geometric effects. In addition to the…
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…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
The Fermi-Hubbard model (FHM) on a two dimensional square lattice has long been an important testbed and target for simulating fermionic Hamiltonians on quantum hardware. We present an alternative for quantum simulation of FHMs based on an…
We review recent results on adiabatic theory for ground states of extended gapped fermionic lattice systems under several different assumptions. More precisely, we present generalized super-adiabatic theorems for extended but finite as well…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
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…