We analyze two approaches to the quantum-classical Liouville (QCL) formalism that differ in the order of two operations: Wigner transformation and projection onto adiabatic electronic states. The analysis is carried out on a two-dimensional linear vibronic model where geometric phase (GP) effects arising from a conical intersection profoundly affect nuclear dynamics. We find that the Wigner-then-Adiabatic (WA) QCL approach captures GP effects, whereas the Adiabatic-then-Wigner (AW) QCL approach does not. Moreover, the Wigner transform in AW-QCL leads to an ill-defined Fourier transform of double-valued functions. The double-valued character of these functions stems from the nontrivial GP of adiabatic electronic states in the presence of a conical intersection. In contrast, WA-QCL avoids this issue by starting with the Wigner transform of single-valued quantities of the full problem. Since the WA-QCL approach uses solely the adiabatic potentials and non-adiabatic derivative couplings as an input, our results indicate that WA-QCL can capture GP effects in general two-state crossing problems using first-principles electronic structure calculations without prior diabatization or introduction of explicit phase factors.
We revisit a recent proposal to model nonadiabatic problems with a complex-valued Hamiltonian through a phase-space surface hopping (PSSH) algorithm employing a pseudo-diabatic basis. Here, we show that such a pseudo-diabatic PSSH (PD-PSSH) ansatz is consistent with a quantum-classical Liouville equation (QCLE) that can be derived following a preconditioning process, and we demonstrate that a proper PD-PSSH algorithm is able to capture some geometric magnetic effects (whereas the standard FSSH approach cannot). We also find that a preconditioned QCLE can outperform the standard QCLE in certain…
The purpose of this paper is to articulate a coherent and easy-to-understand way of doing quantum mechanics in any finite-dimensional Liouville space, based on the use of Kronecker product and what we have termed the `bra-flipper' operator. One of the greater strengths of the formalism expatiated on here is the striking similarities it bears with Dirac's bra-ket notation. For the purpose of illustrating how the formalism can be effectively employed, we use it to solve a quantum optical master equation for a two-level quantum system and find its Kraus operator sum representation. The paper is a…
Quantum simulation of Liouville equation in geometrical optics with partial transmission and reflection via Schrödingerization
School of Mathematical Sciences, Shanghai Jiao Tong University（上海交通大学数学科学学院）；Institute of Natural Sciences, Shanghai Jiao Tong University（上海交通大学自然科学研究院）；Ministry of Education Key Laboratory in Scientific and Engineering Computing, Shanghai Jiao Tong University（上海交通大学教育部科学和工程计算重点实验室）
The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space description of the quantum degrees of freedom. By defining projection operators onto the mapping states corresponding to the physical quantum states, it is shown that the mapping quantum-classical Liouville operator commutes with the projection operator so that the dynamics is confined to the physical space. It is also shown that a trajectory-based solution of this equation can be constructed that requires the simula…
We consider chains consisting of several identical subsystems weakly coupled by various types of next neighbor interactions. At both ends the chain is coupled to a respective heat bath with different temperature modeled by a Lindblad formalism. The temperature gradient introduced by this environment is then treated as an external perturbation. We propose a method to evaluate the heat current and the local temperature profile of the resulting stationary state as well as the heat conductivity in such systems. This method is similar to Kubo techniques used e.g. for electrical transport but extend…
We consider chains consisting of several identical subsystems weakly coupled by various types of next neighbor interactions. At both ends the chain is coupled to a respective heat bath with different temperature modeled by a Lindblad formalism. The temperature gradient introduced by this environment is then treated as an external perturbation. We propose a method to calculate the heat current and the local temperature profile of the resulting stationary state as well as the heat conductivity in such systems. This method is similar to Kubo techniques used e.g. for electrical transport but exten…
We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us to derive a set of exact differential equations for the reduced density matrix of an open system, termed the Extended Stochastic Liouville-von Neumann equation. Our approach generalises previous work based on Caldeira-Leggett models and a partitioned initial density matrix. This provides a simple, yet exact, closed-form description for the evolution of open …
We present a general formalism for studying the effects of dynamical heterogeneity in open quantum systems. We develop this formalism in the state space of density operators, on which ensembles of quantum states can be conveniently represented by probability distributions. We describe how this representation reduces ambiguity in the definition of quantum ensembles by providing the ability to explicitly separate classical and quantum sources of probabilistic uncertainty. We then derive explicit equations of motion for state space distributions of both open and closed quantum systems and demonst…
A description of scalar charged particles, based on the Feshbach-Villars formalism, is proposed. Particles are described by an object that is a Wigner function in usual coordinates and momenta and a density matrix in the charge variable. It is possible to introduce the usual Wigner function for a large class of dynamical variables. Such an approach explicitly contains a measuring device frame. From our point of view it corresponds to the Copenhagen interpretation of quantum mechanics. It is shown how physical properties of such particles depend on the definition of the coordinate operator. The…
It is shown that the operator sum representation for non-Markovian dynamics and the Lindblad master equation in Markovian limit can be derived from a formal solution to quantum Liouville equation for a qubit system in the presence of decoherence processes self-consistently. Our formulation is the first principle theory based on projection-operator formalism to obtain an exact reduced density operator in time-convolutionless form starting from the quantum Liouville equation for a noisy quantum computer. The advantage of our approach is that it is general enough to describe a realistic quantum c…
The ability to perform gates in multiqubit systems that are robust to noise is of crucial importance for the advancement of quantum information technologies. However, finding control pulses that cancel noise while performing a gate is made difficult by the intractability of the time-dependent Schrodinger equation, especially in multiqubit systems. Here, we show that this issue can be sidestepped by using a formalism in which the cumulative error during a gate is represented geometrically as a curve in a multi-dimensional Euclidean space. Cancellation of noise errors to leading order correspond…
A Fractional Calculus Framework for Open Quantum Dynamics: From Liouville to Lindblad to Memory Kernels
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory（太平洋西北国家实验室物理与计算科学部）；Theoretical Division, Los Alamos National Laboratory（洛斯阿拉莫斯国家实验室理论部）
In this paper and a companion paper, we show how the framework of information geometry, a geometry of discrete probability distributions, can form the basis of a derivation of the quantum formalism. The derivation rests upon a few elementary features of quantum phenomena, such as the statistical nature of measurements, complementarity, and global gauge invariance. It is shown that these features can be traced to experimental observations characteristic of quantum phenomena and to general theoretical principles, and thus can reasonably be taken as a starting point of the derivation. When approp…
In some recent papers a loss-gain electronic circuit has been introduced and analyzed within the context of PT-quantum mechanics. In this paper we show that this circuit can be analyzed using the formalism of the so-called pseudo-fermions. In particular we discuss the time behavior of the circuit, and we construct two biorthogonal bases associated to the Liouville matrix $\Lc$ used in the treatment of the dynamics. We relate these bases to $\Lc$ and $\Lc^\dagger$, and we also show that a self-adjoint Liouville-like operator could be introduced in the game. Finally, we describe the time evoluti…
We present a mathematical formalism of non-Hermitian quantum mechanics, following the Dirac-von Neumann formalism of quantum mechanics. In this formalism, the state postulate is the same as in the Dirac-von Neumann formalism, but the observable postulate should be changed to include para-Hermitian operators (spectral operators of scalar type with real spectrum) representing observable, as such both the measurement postulate and the evolution postulate must be modified accordingly. This is based on a Stone type theorem as proved here that the dynamics of non-Hermitian quantum systems is governe…
