Related papers: Coupling electrons and vibrations in molecular qua…
Accurate modeling of driven light-matter interactions is essential for quantum technologies, where natural and synthetic atoms are used to store and process quantum information, mediate interactions between bosonic modes, and enable…
Quantum Darwinism is a paradigm to understand how classically objective reality emerges from within a fundamentally quantum universe. Despite the growing attention that this field of research as been enjoying, it is currently not known what…
Cavity quantum electrodynamics allows one to study the interaction between light and matter at the most elementary level. The methods developed in this field have taught us how to probe and manipulate individual quantum systems like atoms…
We consider the nonequilibrium quantum vibrations of a molecule clamped between two macroscopic leads in a current-carrying state at finite voltages. Our approach is based on the nonequilibrium Green function technique and the…
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…
The physics of vibrational kinetics in nitrogen-containing plasma produced by collisions with electrons is studied on the basis of recently derived cross sections and rate coefficients for the resonant vibrational-excitation by…
We study a model in which a Hubbard Hamiltonian is coupled to the dispersive phonons in a classical nonlinear lattice. Our calculations are restricted to the case where we have only two quasi-particles of opposite spins, and we investigate…
Electron-electron correlation forms the basis of difficulties encountered in many-body physics. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in the correlation. In an…
We have developed a concrete quantum simulation scheme and experimentally simulated a pairing model on an NMR quantum computer. The design of our experiment includes choosing an appropriate initial state in order to make our scheme scalable…
We model the quantum electron transfer (ET) in the photosynthetic reaction center (RC), using a non-Hermitian Hamiltonian approach. Our model includes (i) two protein cofactors, donor and acceptor, with discrete energy levels and (ii) a…
The Hamiltonian of an isolated quantum mechanical system determines its dynamics and physical behaviour. This study investigates the possibility of learning and utilising a system's Hamiltonian and its variational thermal state estimation…
We develop a new, coordinate-free formulation of Hamiltonian mechanics on the dual of a Lie algebroid. Our approach uses a connection, rather than coordinates in a local trivialization, to obtain global expressions for the horizontal and…
Electron spin-dependent chemical reactions in proteins, often discussed under the 'radical-pair mechanism', remain the leading microscopic proposal for magnetic field sensing in biology. Yet the essential physics is often obscured by the…
Hamiltonian mechanics describes the evolution of a system through its Hamiltonian. The Hamiltonian typically also represents the energy observable, a Noether-conserved quantity associated with the time-invariance of the law of evolution. In…
An algebraic method has been developed which allows one to engineer several energy levels including the low-energy subspace of interacting spin systems. By introducing ancillary qubits, this approach allows k-body interactions to be…
In this report, we explore the use of a quantum optimization algorithm for obtaining low energy conformations of protein models. We discuss mappings between protein models and optimization variables, which are in turn mapped to a system of…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…
In this paper, we develop a Hamiltonian variational formulation for the nonequilibrium thermodynamics of simple adiabatically closed systems that is an extension of Hamilton's phase space principle in mechanics. We introduce the…
Reversible part of evolution equations of physical systems is often generated by a Poisson bracket. We discuss geometric means of construction of Poisson brackets and their mutual coupling (direct, semidirect and matched-pair products) as…