Abstract Based oh the properties of Lie algebras, in this work we develop a general framework to linearize the von Neumann equation rendering it in a suitable form for quantum simulations. Departing from the conventional method of expanding the density matrix in the Liouville space formed by matrices unit we express the von Neumann equation in terms of Pauli strings. This provides several advantages related to the quantum tomography of the density matrix and the formulation of the unitary gates that generate the time evolution. The use of Pauli strings facilitates the quantum tomography of the density matrix whose elements are purely real. As for any other basis of Hermitian matrices, this eliminates the need to calculate the phase of the complex entries of the density matrix. This approach also enables to express the evolution operator as a sequence of commuting Hamiltonian gates of Pauli strings that can readily be synthetized using Clifford gates. Additionally, the fact that these gates commute with each other along with the unique properties of the algebra formed by Pauli strings allows to avoid the use of Trotterization hence considerably reducing the circuit depth. The algorithm is demonstrated for three Hamiltonians using the IBM noisy quantum circuit simulator.
Abstract Based oh the properties of Lie algebras, in this work we develop a general framework to linearize the von Neumann equation rendering it in a suitable form for quantum simulations. Departing from the conventional method of expanding the density matrix in the Liouville space formed by matrices unit we express the von Neumann equation in terms of Pauli strings. This provides several advantages related to the quantum tomography of the density matrix and the formulation of the unitary gates that generate the time evolution. The use of Pauli strings facilitates the quantum tomography of the density matrix whose elements are purely real. As for any other basis of Hermitian matrices, this eliminates the need to calculate the phase of the complex entries of the density matrix. This approach also enables to express the evolution operator as a sequence of commuting Hamiltonian gates of Pauli strings that can readily be synthetized using Clifford gates. Additionally, the fact that these gates commute with each other along with the unique properties of the algebra formed by Pauli strings allows to avoid the use of Trotterization hence considerably reducing the circuit depth. The algorithm is demonstrated for three Hamiltonians using the IBM noisy quantum circuit simulator.
Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010)], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.
In this work, we investigate a two-state system coupled to a generic dissipative environment. Conventionally, such systems are described using a non-Hermitian Hamiltonian within the complexified Pauli matrix algebra, and their dynamics are governed by the non-Hermitian Liouville-von Neumann equation, which is traditionally solved via matrix methods to find the density operator ρ^(t). By leveraging the isomorphism between the Pauli matrix algebra Mat(2,C) and the Clifford algebra of three-dimensional space Cl3, we completely translate the non-Hermitian problem into the geometric framework of Cl3. This approach natively decouples the dynamics into distinct geometric grades, successfully bypassing the need for cumbersome matrix techniques, such as finding the eigenvalues and eigenvectors of a 4×4 matrix. We demonstrate that the non-unitary time evolution is driven by a generalized geometric spinor that seamlessly unifies the dissipative decay and the Hamiltonian rotation. Finally, we test our general algebraic solution in the Hermitian regime, showing perfect agreement with well-known unitary results.
Electronic Hamiltonian simulation is commonly formulated by mapping fermionic operators to qubit operators and subsequently expanding the resulting ladder-operator products into Pauli strings. While general, this procedure obscures the higher-level fermionic structure and can hide opportunities for circuit optimization. Building on ladder-string-pair (Lasp) diagonalization originally developed for Hamiltonian simulation of partial differential equations, we construct time-evolution circuits for the second-quantized electronic Hamiltonian without performing a Pauli expansion. For the most general case of complex-valued coefficients, we present a time-evolution circuit for a two-body fermionic Lasp operator that corresponds to 16 Pauli strings in the Pauli-expansion approach but does not suffer from Trotter error at this stage. Expanding the optimization scope from a single operator to a triad of three fermionic Lasp operators sharing the same four spin-orbital indices enables systematic cancellation of CX gates, reducing the CX-gate count from 36 to 12 in the example considered, still without introducing Trotter error at this stage. For n spin orbitals, further expanding the optimization scope to a sequence of O(n) suitably ordered triads enables a cascade of CX-gate reductions across triad boundaries, reducing the CX-gate count from O(n2) to O(n). The Lasp-based approach also naturally accommodates controlled time evolution and yields further optimizations for real-valued Hamiltonians. These results demonstrate that the Lasp-based approach enables more efficient time-evolution circuits by preserving high-level circuit structures and thereby expanding the scope of optimization, providing a systematic route toward more efficient electronic Hamiltonian simulation.
A fundamental challenge in quantum simulation is approximating the time-evolution operator U(t)=e−iHt generated by a large sum of typically non-commuting Hamiltonians using resource-efficient circuits compatible with near-term devices. We present a refinement of fixed-depth Lie-theoretic simulation that incorporates second-order Zassenhaus commutator corrections into a Cartan/KAK decomposition template. The resulting approximation retains constant circuit depth while achieving local error O(t3) in operator norm under standard boundedness assumptions, and it substantially reduces gate counts relative to first-order product formulas when time is large and depth is constrained. The method leverages closure of Pauli commutators inside Pauli-generated Lie algebras, enabling symbolic commutator evaluation and avoiding explicit matrix exponentiation in classical preprocessing. This yields a structured pathway to compile lattice and chemistry-inspired Hamiltonians with locality constraints into fixed-depth circuits suitable for noisy intermediate-scale quantum hardware.
In the Bloch sphere picture, one finds the coefficients for expanding a single-qubit density operator in terms of the identity and Pauli matrices. A generalization to n qubits via tensor products represents a density operator by a real vector of length 4n, conceptually similar to a state vector. Here, we study this approach for the purpose of quantum circuit simulation, including noise processes. The tensor structure leads to computationally efficient algorithms for applying circuit gates and performing few-qubit quantum operations. In view of variational circuit optimization, we study ``backpropagation'' through a quantum circuit and gradient computation based on this representation, and generalize our analysis to the Lindblad equation for modeling the (nonunitary) time evolution of a density operator.
Abstract We simulate the time-dependent dynamics of a three-site spin chain described by the Heisenberg XXX Hamiltonian. The quantum circuit representing the time-dependent wave function is constructed using the Suzuki-Trotter approximation, and is executed on the quantum computer ibm_kawasaki. At each time step, the density matrix of the three-qubit state is reconstructed by state tomography. By applying four different mitigation methods, Clifford data regression, Pauli twirling, density matrix purification, and density matrix orthogonalization, we demonstrate that accurate time-dependent populations and density matrices can be calculated on noisy superconducting-qubit type quantum computers.