Related papers: Coupling electrons and vibrations in molecular qua…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…
The interaction of electronic spin and molecular vibrations mediated by spin-orbit coupling governs spin relaxation in molecular qubits. I derive an extended molecular spin Hamiltonian that includes both adiabatic and non-adiabatic…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Characterization of qubit couplings in many-body quantum systems is essential for benchmarking quantum computation and simulation. We propose a tomographic measurement scheme to determine all the coupling terms in a general many-body…
Efficiently characterising quantum systems, verifying operations of quantum devices and validating underpinning physical models, are central challenges for the development of quantum technologies and for our continued understanding of…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
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…
Quantum simulation using synthetic quantum systems offers unique opportunities to explore open questions in many-body physics and a path for the generation of useful entangled states. Nevertheless, so far many quantum simulators have been…
The quadrupole collective Hamiltonian, based on relativistic energy density functionals, is extended to include a pairing collective coordinate. In addition to quadrupole shape vibrations and rotations, the model describes pairing…
Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…
The present paper is the first of two articles aimed at constructing $n$-degree-of-freedom Hamiltonian systems by an algebraic approach. In molecular spectroscopy, the construction of vibrational Hamiltonian for strongly excited molecular…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
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…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
We construct Hamiltonians with only 1- and 2-body interactions that exhibit an exact non-Abelian gauge symmetry (specifically, combinatiorial gauge symmetry). Our spin Hamiltonian realizes the quantum double associated to the group of…
The work is devoted to studying some new classical electrodynamics models of interacting charged point particles and the aspects of the quantization via the Dirac procedure related to them. Based on the vacuum field theory no-geometry…