Related papers: Nonadiabatic Quantum Dynamics with Frozen-Width Ga…
A simple model of an atomic Bose-Einstein condensate in a box whose size varies with time is studied to determine the nature of adiabaticity in the nonlinear dynamics obtained within the Gross-Pitaevskii equation (the nonlinear Schrodinger…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
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…
The nonadiabatic quantum kinetic equations and Dirac-Heisenberg-Wigner formalism for Schwinger pair production in a spatially uniform and time-varying electric field with multiple components are derived and proven to be equivalent. The…
Quantum algorithms are prominent in the pursuit of achieving quantum advantage in various computational tasks. However, addressing challenges, such as limited qubit coherence and high error rate in near-term devices, requires extensive…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
The quantum adiabatic theorem is a fundamental result in quantum mechanics, with a multitude of applications, both theoretical and practical. Here, we investigate the dynamics of adiabatic processes for quantum many-body systems %in detail…
In his famous 1981 talk, Feynman proposed that unlike classical computers, which would presumably experience an exponential slowdown when simulating quantum phenomena, a universal quantum simulator would not. An ideal quantum simulator…
We show a method to accelerate quantum adiabatic dynamics of wavefunctions under electro-magnetic field by developing the previous theory (Masuda & Nakamura 2008 and 2010). Firstly we investigate the orbital dynamics of a charged particle.…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-classical system described by this equation…
A Gaussian operator basis provides a means to formulate phase-space simulations of the real- and imaginary-time evolution of quantum systems. Such simulations are guaranteed to be exact while the underlying distribution remains…
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…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
The quantum dynamics of open many-body systems poses a challenge for computational approaches. Here we develop a stochastic scheme based on the positive P phase-space representation to study the nonequilibrium dynamics of coupled spin-boson…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…