Related papers: Coupling electrons and vibrations in molecular qua…
From the time dependence of states of one of them, the dynamics of two interacting qubits is determined to be one of two possibilities that differ only by a change of signs of parameters in the Hamiltonian. The only exception is a simple…
The Hamiltonian description of the self-consistent interaction between an electromagnetic plane-wave and a co-propagating beam of charged particles is considered. We show how the motion can be reduced to a one-dimensional Hamiltonian model…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…
A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
Bosonic quantum devices, which utilize harmonic oscillator modes to encode information, are emerging as a promising alternative to conventional qubit-based quantum devices, especially for the simulation of vibrational dynamics and…
A semiclassical (SC) approach is developed for nonequilibrium quantum transport in molecular junctions. Following the early work of Miller and White [J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in second quantization is…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
We consider a system composed of two qubits and a high-excitation-energy quantum object used to mediate coupling between the qubits. We treat the entire system quantum mechanically and analyze the properties of the eigenvalues and…
We consider a non-Hermitian Hamiltonian in order to effectively describe a two-level system coupled to a generic dissipative environment. The total Hamiltonian of the model is obtained by adding a general anti-Hermitian part, depending on…
The concept of parity-time (PT) symmetry originates from the framework of quantum mechanics, where if the Hamiltonian operator satisfies the commutation relation with the parity and time operators, it shows all real eigen-energy spectrum.…
Identifying the Hamiltonian of a quantum system from experimental data is considered. General limits on the identifiability of model parameters with limited experimental resources are investigated, and a specific Bayesian estimation…
We develop a general method for constructing the many-body Hamiltonian of pairwise interactions describing homonuclear mixtures of atoms occupying states with different total angular momenta or other quantum numbers. The advantage of the…
We prove the existence of a unitary transformation that enables two arbitrarily given Hamiltonians in the same Hilbert space to be transformed into one another. The result is straightforward yet, for example, it lays the foundation to…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…
We study the application of a new method for simulating nonlinear dynamics of many-body spin systems using quantum measurement and feedback [Mu\~noz-Arias et al., Phys. Rev. Lett. 124, 110503 (2020)] to a broad class of many-body models…
Many-body entangled systems, in particular topologically ordered spin systems proposed as resources for quantum information processing tasks, often involve highly non-local interaction terms. While one may approximate such systems through…