The recently proposed Clifford augmented density matrix renormalization group (CA-DMRG) method seamlessly integrates Clifford circuits with matrix product states and takes advantage of the expression power from both. CA-DMRG has been shown to be able to achieve higher accuracy than standard DMRG on commonly used lattice models, with only moderate computational overhead compared to the latter. In this work, we propose an efficient scheme in CA-DMRG to deal with ab initio quantum chemistry Hamiltonians and apply it to study several molecular systems. Our numerical results show that CA-DMRG can reach higher accuracy than DMRG using the same bond dimension, pointing out a promising route to push the boundary of solving ab initio quantum chemistry with strong static correlations.
The recently proposed Clifford augmented density matrix renormalization group (CA-DMRG) method seamlessly integrates Clifford circuits with matrix product states and takes advantage of the expression power from both. CA-DMRG has been shown to be able to achieve higher accuracy than standard DMRG on commonly used lattice models, with only moderate computational overhead compared to the latter. In this work, we propose an efficient scheme in CA-DMRG to deal with ab initio quantum chemistry Hamiltonians and apply it to study several molecular systems. Our numerical results show that CA-DMRG can reach higher accuracy than DMRG using the same bond dimension, pointing out a promising route to push the boundary of solving ab initio quantum chemistry with strong static correlations.
The recently proposed Clifford augmented density matrix renormalization group (CA-DMRG) method seamlessly integrates Clifford circuits with matrix product states, and takes advantage of the expression power from both. CA-DMRG has been shown to be able to achieve higher accuracy than standard DMRG on commonly used lattice models, with only moderate computational overhead compared to the latter. In this work, we propose an efficient scheme in CA-DMRG to deal with \textit{ab initio} quantum chemistry Hamiltonians, and apply it to study several molecular systems. Our numerical results show that CA-DMRG can reach higher accuracy than DMRG using the same bond dimension, pointing out a promising route to push the boundary of solving \textit{ab initio} quantum chemistry with strong static correlations.
The density matrix renormalization group (DMRG) is widely acknowledged as a highly effective and accurate method for solving one-dimensional quantum many-body systems. However, the direct application of DMRG to the study of two-dimensional systems encounters challenges due to the limited entanglement encoded in the underlying wave-function Ansatz, known as the matrix product state. Conversely, Clifford circuits offer a promising avenue for simulating states with substantial entanglement, albeit confined to stabilizer states. In this work, we present the seamless integration of Clifford circuits within the DMRG algorithm, leveraging the advantages of both Clifford circuits and DMRG. This integration leads to a significant enhancement in simulation accuracy with small additional computational cost. Moreover, this framework is useful not only for its current application but also for its potential to be easily adapted to various other numerical approaches.
Recent progress in combining Clifford circuits with tensor-network (TN) methods has shown that local Clifford disentanglers can reduce bipartite entanglement across TN bonds prior to tensor compression, thereby improving the efficiency of TN simulations. In this work, we embed local Clifford disentanglers in the Grassmann-tensor language to define a Clifford-augmented Grassmann matrix product state (CAGMPS) ansatz, and develop a density-matrix renormalization group (DMRG) framework based on this ansatz while preserving locality and fermion-parity structure. We benchmark the resulting CAGMPS--DMRG method on representative fermionic lattice systems, including the tight-binding, t-V, and t-V-V′ models. In all cases, Clifford augmentation systematically suppresses bipartite entanglement and improves the accuracy of the ground-state energy at a fixed bond dimension. We further show that the Grassmann-evenness condition, together with equivalence under entangling action, restricts the relevant two-site Clifford candidates to 12 inequivalent representatives, enabling a more economical disentangling search than approaches based on the standard two-qubit Clifford gate set. Our results suggest that the CAGMPS--DMRG method provides a scalable and efficient variational tool for strongly correlated fermionic systems.
Tensor networks (TNs) and the breadth of algorithms acting on them have seen astounding success in simulating quantum many-body systems in the strongly interacting regime with both accuracy and efficiency. In the context of quantum chemistry, Steven White’s density matrix renormalization group (DMRG) continues to take center stage as the TN method of choice, seeing countless theoretical and computational breakthroughs in recent decades yet remaining fettered by a few persistent shortcomings, notably, a lack of size-extensivity and quasi-exactness . Here, we present a simple yet versatile framework for circumventing these issues: the bootstrap embedded density matrix renormalization group (BE-DMRG), and numerically validate its size-extensive and quasi-exact ground-state properties for a test bed of strongly correlated molecular systems (linear H - chains; quasi-linear E - polyacetylene; 2D and 3D H -lattices; 2D arene flakes ). Spanning a breadth of system sizes (10 to 200 orbitals) and entanglement topologies (linear to highly nonlinear), we demonstrate the robustness of the BE-DMRG for problems far beyond the reach of conventional DMRG implementations. Furthermore, by detailing BE-DMRG convergence behavior with respect to exact diagonalization, we find the rate of convergence with bond dimension to be significantly faster than, yet just as reliable as, that of conventional DMRG. Ultimately, we find that the embedded DMRG might serve as a natural extension of White’s original formulation to higher dimensions without the need for higher-order tensor networks. The coupling of tensor network theories to the framework of quantum embedding, more broadly, may become an incomparably powerful tool for the study of strongly correlated molecules and materials.
Abstract Matchgates and Clifford circuits are two types of quantum circuits which can be efficiently simulated classically, though the underlying reasons are quite different. Matchgates are essentially the single particle basis transformations in the Majorana fermion representation, which can be easily handled classically, while the Clifford circuits can be efficiently simulated using the tableau method according to the Gottesman–Knill theorem. In this work, we propose a new wave-function ansatz in which matrix product states (MPS) are augmented with the combination of Matchgates and Clifford circuits (dubbed MCA-MPS) to take advantage of the representing power of all of them. Moreover, the optimization of MCA-MPS can be efficiently implemented within the density matrix renormalization group method. Our benchmark results on one-dimensional hydrogen chain show that MCA-MPS can improve the accuracy of the ground-state calculation by several orders of magnitude over MPS with the same bond dimension. This new method provides us a useful approach to study quantum many-body systems. The MCA-MPS ansatz also expands our understanding of classically simulatable quantum many-body states.
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular systems. Transcorrelation (TC) accelerates the basis set convergence rate by including known physics (such as, but not limited to, the electron-electron cusp) in the Jastrow factor used for the similarity transformation. It also improves the accuracy of approximate methods such as coupled cluster singles and doubles (CCSD) as shown by some recent studies. However, the non-Hermiticity of the TC Hamiltonians poses challenges for variational methods like DMRG. Imaginary-time evolution on the matrix product state (MPS) in the DMRG framework has been proposed to circumvent this problem; but this is currently limited to treating the ground state, and has lower efficiency than the time-independent DMRG (TI-DMRG), due to the need to eliminate Trotter errors. In this work, we show that with minimal changes to the existing TI-DMRG algorithm, namely replacing the original Davidson solver with the general Davidson solver to solve the non-Hermitian effective Hamiltonians at each site for a few low-lying right eigenstates, and following the rest of the original DMRG recipe, one can find the ground and excited states with improved efficiency compared to the original DMRG when extrapolating to the infinite bond dimension limit in the same basis set. Accelerated basis set convergence rate is also observed, as expected, within the TC framework.