The variational quantum eigensolver (VQE) is an algorithm to find eigenenergies and eigenstates of systems in quantum chemistry and quantum many-body physics. The VQE is one of the most promising applications of near-term quantum devices to investigate such systems. Here we propose an extension of the VQE to calculate the nonadiabatic couplings of molecules in quantum chemical systems and Berry's phase in quantum many-body systems. Both quantities play an important role to understand the properties of a system beyond the naive adiabatic picture, e.g., nonadiabatic dynamics and topological phase of matter. We provide quantum circuits and classical post-processings to calculate the nonadiabatic couplings and Berry's phase. Specifically, we show that the evaluation of the nonadiabatic couplings reduces to that of expectation values of observables while that of Berry's phase also requires one additional Hadamard test. Furthermore, we simulate the photodissociation dynamics of a lithium fluoride molecule using the nonadiabatic couplings evaluated on a real quantum device. Our proposal widens the applicability of the VQE and the possibility of near-term quantum devices to study molecules and quantum many-body systems.
Recently, geometric phases, which is fault tolerate to certain errors intrinsically due to its geometric property, are getting considerable attention in quantum computing theoretically. So far, only one experiment about adiabatic geometric gate with NMR through Berry phase has been reported. However, there are two drawbacks in it. First, the adiabatic condition of Berry phase makes such gate very slowly. Second, the extra operation to eliminate the dynamic phase. As we know, geometric phase can exist both adiabatic(Berry phase) and nonadiabatic(Aharonov-Anandan phase). In this letter, we repor…
In this work we study the geometrical and topological properties of non-equilibrium quantum systems driven by ac fields. We consider two tunnel coupled spin qubits driven by either spatially homogeneous or inhomogeneous ac fields. Our analysis is an extension of the classical model introduced by Berry with he addition of the spatial degree of freedom. We calculate the Berry and Aharonov-Anandan geometric phases, and demonstrate the influence of the different field parameters in the geometric properties. We also discuss the topological properties associated with the different driving regimes, a…
The nonadiabatic geometric quantum computation may be achieved using coupled low-capacitance Josephson juctions. We show that the nonadiabtic effects as well as the adiabatic condition are very important for these systems. Moreover, we find that it may be hard to detect the adiabatic Berry's phase in this kind of superconducting nanocircuits; but the nonadiabatic phase may be measurable with current techniques. Our results may provide useful information for the implementation of geometric quantum computation.
Theoretical and experimental studies of Berry and Pancharatnam phases are reviewed. Basic elements of differential geometry are presented for understanding the topological nature of these phases. The basic theory analyzed by Berry in relation to magnetic monopoles is presented. The theory is generalized to nonadiabatic processes and to noncyclic Pancharatnam phases. Different systems are discussed including polarization optics, n-level atomic systems, neutron interferometry and molecular topological phases.
The quantum adiabatic theorem incorporating the Berry phase phenomenon can be characterized as a factorization of the time evolution operator into a path-dependent geometric factor, a usual dynamical factor and a non-adiabatic factor that approaches the identity in the adiabatic limit. We study a case where all these three factors can be constructed explicitly and where the instantaneous Hamiltonian has infinitely degenerate energy eigenstates associated with magnetic translation symmetry. Significance of the non-adiabatic factor in terms of transition probabilities is discussed.
We consider an all in-fiber optical modulator based on a ring resonator configuration. The case of adiabatic to nonadiabatic transition is considered, where the geometrical (Berry) phase acquired in a round trip along the ring changes abruptly by pi. Degradation of the responsivity of the modulator due to finite linewidth of the optical input is discussed. We show that the responsivity of the proposed modulator can be significantly enhanced with optimum design and compare with other configurations.
An extension of the Hellmann-Feynman theorem to one employing dynamical parameters that vary with time according to quantum dynamics is rigorously derived, avoiding any linear response or other approximations. The resulting theorem for the dynamics of observables, valid to all orders in external fields, is found to contain generalized Berry curvature type of quantities that incorporate the dynamics through explicit and nontrivial time-dependence; these Berry quantities resemble the so called anomalous terms (in semiclassical equations of motion in solids) but are both of magnetic and electric …
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical intersections introduce non-trivial geometric or Berry phases which require a special treatment for adequate modelling of the nuclear dynamics. We analyze two approaches for nonadiabatic dynamics using the time-dependent variational principle and the adiabatic representation. The first approach employs adiabatic electronic functions with global parametric dependence on…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as metastable states in the restricted variational quantum eigensolver calculation with a hardware-efficient ansatz. To demonstrate the effectiveness of the method, molecular dynamics simulations are performed for the S1 excited states of H2 and CH2NH molecules. The results are consistent with those of the exact adiabatic simulations in the S1 states, except for…
The effective Hamiltonian for the linear $E\otimes e$ Jahn-Teller model describes the coupling between two electronic states and two vibrational modes in molecules or bulk crystal impurities. While in the Born-Oppenheimer approximation the Berry curvature has a delta function singularity at the conical intersection of the potential energy surfaces, the exact Berry curvature is a smooth peaked function. Numerical calculations revealed that the characteristic width of the peak is $\hbar K^{1/2}/gM^{1/2}$, where $M$ is the mass associated with the relevant nuclear coordinates, $K$ is the effectiv…
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of Mead-Truhlar minimal coupling, this paper presents a new closure of the nuclear Born-Oppenheimer equation, thereby leading to a molecular dynamics scheme capturing geometric phase effects. Specifically, a semiclassical closure of the nuclear Ehrenfest dynamics is obtained through a convenient prescription for the nuclear Bohmian trajectories. The conical int…
The geometric (Berry) phase of a two-level system in a dissipative environment is analyzed by using the second-quantized formulation, which provides a unified and gauge-invariant treatment of adiabatic and nonadiabatic phases and is thus applicable to a quantitative analysis of transitional regions away from ideal adiabaticity. In view of the recent experimental observation of the Berry phase in a superconducting qubit, we illustrate our formulation for a concrete adiabatic case in the Ohmic dissipation. The correction to the total phase together with the geometry-dependent dephasing time is g…
We set up a general density-operator approach to geometric steady-state pumping through slowly driven open quantum systems. This approach applies to strongly interacting systems that are weakly coupled to multiple reservoirs at high temperature, illustrated by an Anderson quantum dot, but shows potential for generalization. Pumping gives rise to a nonadiabatic geometric phase that can be described by a framework originally developed for classical dissipative systems by Landsberg. This geometric phase is accumulated by the transported observable (charge, spin, energy) and not by the quantum sta…
We have studied quantum phase transition induced by a quench in different one dimensional spin systems. Our analysis is based on the dynamical mechanism which envisages nonadiabaticity in the vicinity of the critical point. This causes spin fluctuation which leads to the random fluctuation of the Berry phase factor acquired by a spin state when the ground state of the system evolves in a closed path. The two-point correlation of this phase factor is associated with the probability of the formation of defects. In this framework, we have estimated the density of defects produced in several one d…
Quantum eigenstates undergoing cyclic changes acquire a phase factor of geometric origin. This phase, known as the Berry phase, or the geometric phase, has found applications in a wide range of disciplines throughout physics, including atomic and molecular physics, condensed matter physics, optics, and classical dynamics. In this article, the basic theory of the geometric phase is presented along with a number of representative applications. The article begins with an account of the geometric phase for cyclic adiabatic evolutions. An elementary derivation is given along with a worked example f…
Shift current---a photocurrent induced by light irradiating noncentrosymmetric materials in the absence of any bias voltage or built-in electric field---is one of the mechanisms of the so-called bulk photovoltaic effect. It has been traditionally described as a nonlinear optical response of periodic solids to continuous wave light using a perturbative formula, which is linear in the intensity of light and which involves Berry connection describing the shift in the center of mass position of the Wannier wave function associated with the transition between the valence and conduction bands. We an…
