Related papers: Coupling electrons and vibrations in molecular qua…
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…
We model quasi-two-dimensional two-electron Quantum Dots in a parabolic confinement potential with rovibrational and purely vibrational effective Hamiltonian operators. These are optimized by non-linear least-square fits to the exact energy…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
An isolated system of interacting quantum particles is described by a Hamiltonian operator. Hamiltonian models underpin the study and analysis of physical and chemical processes throughout science and industry, so it is crucial they are…
Recently, we have suggested some semi-quantitative Hamiltonian for an electron in a hydrogen atom in a weak gravitational field, which takes into account quantum effects of electron motion in the atom. We have shown that this Hamiltonian…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
We propose a method to incorporate the coupling between shape and pairing collective degrees of freedom in the framework of the interacting boson model (IBM), based on the nuclear density functional theory. To account for pairing…
Extensions of average Hamiltonian theory to quantum computation permit the design of arbitrary Hamiltonians, allowing rotations throughout a large Hilbert space. In this way, the kinematics and dynamics of any quantum system may be…
In this paper, we consider some second-order effective Hamiltonians describing the interaction of the quantum electromagnetic field with atoms or molecules in the nonrelativistic limit. Our procedure is valid only for off-energy-shell…
We construct a non-perturbative approach based on quantum averaging combined with resonant transformations to detect the resonances of a given Hamiltonian and to treat them. This approach, that generalizes the rotating-wave approximation,…
The simple ultraviolet absorption spectrum of thiophene is investigated using a combination of a vibronic coupling model Hamiltonian with multi-configuration time-dependent Hartree quantum dynamics simulations. The model includes five…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
In this work we present a set of virial relations for many electron systems coupled to field modes, described by the Pauli--Fierz Hamiltonian in dipole approximation and using length gauge. Currently, there is growing interest in solutions…
We propose a (theoretical ;-) model for quantum computation where the result can be read out from the time average of the Hamiltonian dynamics of a 2-dimensional crystal on a cylinder. The Hamiltonian is a spatially local interaction among…