Related papers: The Coupled-Trajectory Mixed Quantum-Classical Alg…
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…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We present a novel mixed quantum-classical approach to the coupled electron-nuclear dynamics based on the exact factorization of the electron-nuclear wave function, recently proposed in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys.…
The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
The coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We describe a novel approach to subsystem decoherence without the usual tracing-out of the environment. The subsystem of focus is described entirely by a pure state evolving non-unitarily along a single classical trajectory of its…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
Coupled trajectory mixed quantum classical (CTMQC) dynamics is a rigorous approach to trajectory-based non-adiabatic dynamics, which has recently seen an improvement to energy conservation via the introduction of the CTMQC-E algorithm.…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
We study theoretically the possibilities of coupling the quantum mechanical motion of a trapped charged particle (e.g. ion or electron) to quantum degrees of freedom of superconducting devices, nano-mechanical resonators and quartz bulk…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
The relation between the dynamical properties of a coupled quasiparticle-oscillator system in the mixed quantum-classical and fully quantized descriptions is investigated. The system is considered to serve as a model system for applying a…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
Although the quantum classical Liouville equation (QCLE) arises by cutting off the exact equation of motion for a coupled nuclear-electronic system at order 1 (1 = $\hbar^0$ ), we show that the QCLE does include Berry's phase effects and…
A long-standing challenge in mixed quantum-classical trajectory simulations is the treatment of entanglement between the classical and quantal degrees of freedom. We present a novel approach which describes the emergence of entangled states…
Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond time scale but the slow nuclear rearrangement damps…