Related papers: Koopmon trajectories in nonadiabatic quantum-class…
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…
In loop quantum cosmology the quantum dynamics is well understood. We approximate the full quantum dynamics in the infinite dimensional Hilbert space by projecting it on a finite dimensional submanifold thereof, spanned by suitably chosen…
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…
Quantum computers can be used to simulate nonlinear non-Hamiltonian classical dynamics on phase space by using the generalized Koopman-von Neumann formulation of classical mechanics. The Koopman-von Neumann formulation implies that the…
Complexified Lienard-Wiechert potentials simplify the mathematics of Kerr-Newman particles. Here we constrain them by fiat to move along Bohmian trajectories to see if anything interesting occurs, as their equations of motion are not known.…
The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semi-classical…
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…
We propose quantum methods for solving differential equations that are based on a gradual improvement of the solution via an iterative process, and are targeted at applications in fluid dynamics. First, we implement the Jacobi iteration on…
One of critical components of Loop Quantum Gravity (LQG) and Cosmology (LQC) -- Thiemann regularization procedure is non-unique. Different choices of particular prescriptions lead to models which differ in both mathematical structure and…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
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…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…
We propose a mixed quantum-classical hydrodynamic framework to model short-time inertial effects in the non-adiabatic evolution of a quantum solute coupled to a classical polar solvent. Drawing upon the work of Burghardt and Bagchi [Chem.…
The classical dynamics of particles with (non-)abelian charges and spin moving on curved manifolds is established in the Poisson-Hamilton framework. Equations of motion are derived for the minimal quadratic Hamiltonian and some extensions…
We show how the dynamically nonlocal formulation of classical nuclear motion in the presence of quantal electronic transitions presented many years ago by Pechukas can be localized in time using time dependent perturbation theory to give an…
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…
Koopman operators are of infinite dimension and capture the characteristics of nonlinear dynamics in a lifted global linear manner. The finite data-driven approximation of Koopman operators results in a class of linear predictors, useful…
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
The Iterative Quasi-Monte Carlo (iQMC) method is a recently developed hybrid method for neutron transport simulations. iQMC replaces standard quadrature techniques used in deterministic linear solvers with Quasi-Monte Carlo simulation for…