Related papers: An Improved Ehrenfest Approach to Model Correlated…
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a…
We show that standard Ehrenfest dynamics does not conserve linear and angular momentum when using a basis of truncated adiabatic states. However, we also show that previously proposed effective Ehrenfest equations of…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
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…
Ever since the formulation of quantum mechanics, there is very little understanding of the process of the collapse of a wavefunction. We have proposed a dynamical model to emulate the measurement postulates of quantum mechanics. We…
Ehrenfest urns with interaction that are connected in a ring is considered as a paradigm model for non-equilibrium thermodynamics and is shown to exhibit two distinct non-equilibrium steady states (NESS) of uniform and non-uniform particle…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…
New edition of the review [EPJA 48, (2012) 152]. The increase in computational power has naturally led to new applications of mean-field (and beyond) methods. This is particularly the case of quasi-fission reactions. Since the first…
An important task in the simulation of hard spheres and other hard particles is structure prediction via equilibration. Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of…
A summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-V\'en\'eroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
Following Ehrenfest's approach, the problem of quantum-classical correspondence can be treated in the class of trajectory-coherent functions that approximate as $\h\to 0$ a quantum-mechanical state. This idea leads to a family of systems of…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from…
In this work we study the so-called ModMax nonlinear electrodynamics, which is a novel model designed to preserve duality rotations and conformal transformations, such as the Maxwell's equations do. This model allows to study diverse…
We generalise the celebrated semiclassical wavepacket approach from the adiabatic to the non-adiabatic regime. A unified description covering both of these regimes is particularly desired for systems with spatially varying band structures…
It was recently shown [G. Albareda, et al., Phys. Rev. Lett. 113, 083003 (2014)] that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into…