Related papers: Benchmarking an improved statistical adiabatic cha…
We provide a framework to solve generic models describing the dissociation of multiple molecular Bose-Einstein condensates in a nonadiabatic regime. The competition between individual chemical reactions can lead to non-trivial dependence on…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
Aim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in H$_{2}$O + H$_{2}$O collisions. The database includes 231 transitions between the lower $para$- and 210 transitions…
Gate-based quantum computers can in principle simulate the adiabatic dynamics of a large class of Hamiltonians. Here we consider the cyclic adiabatic evolution of a parameter in the Hamiltonian. We propose a quantum algorithm to estimate…
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular collisions. These rate coefficients can be…
Adiabatic transport provides a powerful way to manipulate quantum states. By preparing a system in a readily initialised state and then slowly changing its Hamiltonian, one may achieve quantum states that would otherwise be inaccessible.…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
We investigate the performance of an adiabatic evolution protocol when initialized from a Gibbs state at finite temperature. Specifically, we identify the diagonality of the final state in the energy eigenbasis, as well as the difference in…
We introduce high-order dynamical decoupling strategies for open system adiabatic quantum computation. Our numerical results demonstrate that a judicious choice of high-order dynamical decoupling method, in conjunction with an encoding…
A comprehensive multi-electronic-state model for OH + HO2 -> O2 + H2O has been developed through extensive multi-reference configuration interaction (MRCI) calculations, aiming to elucidate two key experimental observations: (1) an…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
The dynamics of quantum systems under the adiabatic Hamiltonian has attracted attention not only in quantum control but also in a wide range of fields from condensed matter physics to high-energy physics because of its non-perturbative…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
The preparation of quantum states using short quantum circuits is one of the most promising near-term applications of small quantum computers, especially if the circuit is short enough and the fidelity of gates high enough that it can be…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
We present a theoretical framework and a calculational scheme to study the coexistence and competition of thermodynamic phases in quantum statistical mechanics. The crux of the method is the realization that the microscopic Hamiltonian,…
We apply a recently proposed novel thermostating mechanism to an interacting many-particle system where the bulk particles are moving according to Hamiltonian dynamics. At the boundaries the system is thermalized by deterministic and…
In this thesis we deal with two different topics. In the first half we investigate how the Bayesian formalism can be introduced into the problem of quantum thermometry -- a field which exploits the high level of control in coherent devices…
An adiabatic state preparation technique, called the adiabatic spiral, is proposed for the Heisenberg model. This technique is suitable for implementation on a number of quantum simulation platforms such as Rydberg atoms, trapped ions, or…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…