Related papers: Practical Phase-Space Electronic Hamiltonians for …
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…
Concise, accurate descriptions of physical systems through their conserved quantities abound in the natural sciences. In data science, however, current research often focuses on regression problems, without routinely incorporating…
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the…
Conservation of energy and momentum in the classical theory of radiating electrons has been a challenging problem since its inception. We propose a formulation of classical electrodynamics in Hamiltonian form that satisfies the Maxwell…
We investigate the well-known Shin-Metiu model for an electronic crossing, using both a standard Born-Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian framework. We show that as long as we are not in the strongly…
In this paper, we present a theoretical study of a conjonction of $\gamma$-rigid and $\gamma$-stable collective motions in critical point symmetries of the phase transitions from spherical to deformed shapes of nuclei using exactly…
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two limitation: On the one hand, such calculations are typically…
It is known that, within the Born-Oppenheimer approximation, the slow modes of the nuclear motion are altered by three effects that emerge from integrating out the fast modes of the electronic motion. The first is an effective scalar…
Electronic final states generated by sudden changes of the Hamiltonian are studied here, with emphasis on nuclear charge variation in $\beta$ decay. A $\lambda$-parametrized family $\hat H(\lambda)$ that continuously connects the initial…
Transient stability is crucial to the reliable operation of power systems. Existing theories rely on the simplified electromechanical models, substituting the detailed electromagnetic dynamics of inductor and capacitor with their impedance…
The Bohr Hamiltonian describing the collective motion of atomic nuclei is modified by allowing the mass to depend on the nuclear deformation. Exact analytical expressions are derived for spectra and wave functions in the case of a…
The Bohm causal theory of quantum mechanics with spin-dependence is used to determine electron trajectories when a hydrogen atom is subjected to (semi-classical) radiation. The transition between the 1s ground state and the 2p0 state is…
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…
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is…
Results of quasi-classical molecular dynamics simulations of the quantum electron gas are reported. Quantum effects corresponding to the Pauli and the Heisenberg principle are modeled by an effective momentum-dependent Hamiltonian. The…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
Eigenfunctions of the collective Bohr Hamiltonian with the Morse potential have been obtained by using the Asymptotic Iteration Method (AIM) for both gamma-unstable and rotational structures. B(E2) transition rates have been calculated and…
Noncommutivity of position and momentum makes it difficult to formulate the unambiguous structure of the kinetic part of Hamiltonian for the position-dependent effective mass (PDEM). Various existing proposals of writing the viable kinetic…