Related papers: Fully quantum non-adiabatic dynamics in electronic…
In the context of nonrelativistic quantum mechanics, Gaussian wavepacket solutions of the time-dependent Schr\"odinger equation provide useful physical insight. This is not the case for relativistic quantum mechanics, however, for which…
Generalization of Gaussian trial wave functions in quantum molecular dynamics models is introduced, which allows for long-range correlations characteristic for composite nuclear fragments. We demonstrate a significant improvement in the…
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
Understanding how non-adiabatic terms affect quantum dynamics is fundamental to improving various protocols for quantum technologies. We present a novel approach to computing the Adiabatic Gauge Potential (AGP), which gives information on…
We present a new formulation for the mean-field propagation part of the relativistic quantum molecular dynamics, simulating an $N$-body system of interacting Gaussian wave packets via Lorentz scalar and vector potentials. Covariant…
It is apparent to anyone who thinks about it that, to a large degree, the basic concepts of Newtonian physics are quite intuitive, but quantum mechanics is not. My purpose in this talk is to introduce you to a new, much more intuitive way…
The wave functions corresponding to the zero energy eigenvalue of a one-dimensional quantum chain Hamiltonian can be written in a simple way using quadratic algebras. Hamiltonians describing stochastic processes have stationary states given…
Generalization of Gaussian trial wave functions in quantum molecular dynamics models is introduced, which allows for long-range correlations characteristic for composite nuclear fragments. We demonstrate a significant improvement in the…
A wave-function framework for the theory of the (e,e'N) reaction is presented in order to justify the use of coupled channel equations in the usual Feynman matrix element. The overall wave function containing the electron and nucleon…
We find a relationship between the dynamics of the Gaussian wave packet and the dynamics of the corresponding Gaussian Wigner function from the Hamiltonian/symplectic point of view. The main result states that the momentum map corresponding…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We study the quantum dynamics of a material wavepacket bouncing off a modulated atomic mirror in the presence of a gravitational field. We find the occurrence of coherent accelerated dynamics for atoms. The acceleration takes place for…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
We address the nonadiabatic quantum dynamics of macrosystems with several coupled electronic states, taking into account the possibility of multi-state conical intersections. The general situation of an arbitrary number of states and…
We consider the relations between nonstationary quantum oscillators and their stationary counterpart in view of their applicability to study particles in electromagnetic traps. We develop a consistent model of quantum oscillators with…
A self-consistent quadratic theory is presented to account for nonlinear contributions in quantum dynamics. Evolution equations are shown to depend on higher-order gradients of the Hamiltonian, which are incorporated via their equations of…