arXiv subjects

Markus Hauru

Publications and source records attributed to Markus Hauru.

11 recordsLinked to original sources

arXiv2022

Large scale quantum chemistry with Tensor Processing Units

We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations. Utilizing 512 TPU cores, we accomplish the largest such DFT computation to date, with 247848 orbitals, corresponding to a cluster of 10327 water molecules with 103270 electrons, all treated explicitly. Our work thus paves the way towards accessible and systematic use of conventional DFT, free of any system-specific constraints, at unprecedented scales.

physics.comp-ph↗

arXiv2022

Density Matrix Renormalization Group with Tensor Processing Units

Google's Tensor Processing Units (TPUs) are integrated circuits specifically built to accelerate and scale up machine learning workloads. They can perform fast distributed matrix multiplications and therefore be repurposed for other computationally intensive tasks. In this work we demonstrate the use of TPUs for accelerating and scaling up the density matrix renormalization group (DMRG), a powerful numerical approach to compute the ground state of a local quantum many-body Hamiltonian. The cost of DMRG scales with system size $N$ as $O(ND^3)$, where the so-called bond dimension $D$ regulates how expressive the underlying matrix product state (MPS) variational ansatz is. We consider lattice models in two spatial dimensions, with square lattices of size $10\times 10$ (free fermions) and $20\times 20$ (transverse field Ising model), for which the required MPS bond dimension is known to scale at least as $\exp(\sqrt{N})$. Using half of a TPU v3 pod (namely $1,\!024$ TPU v3 cores) we reached an unprecedentedly large bond dimension $D = 2^{16} = 65,\!536$, for which optimizing a single MPS tensor took about 2 minutes.

cond-mat.str-el↗

arXiv2022

Dynamics of Transmon Ionization

Qubit measurement and control in circuit QED rely on microwave drives, with higher drive amplitudes ideally leading to faster processes. However, degradation in qubit coherence time and readout fidelity has been observed even under moderate drive amplitudes corresponding to few photons populating the measurement resonator. Here, we numerically explore the dynamics of a driven transmon-resonator system under strong and nearly resonant measurement drives, and find clear signatures of transmon ionization where the qubit escapes out of its cosine potential. Using a semiclassical model, we interpret this ionization as resulting from resonances occurring at specific resonator photon populations. We find that the photon populations at which these spurious transitions occur are strongly parameter dependent and that they can occur at low resonator photon population, something which may explain the experimentally observed degradation in measurement fidelity.

quant-ph↗

arXiv2022

Simulation of quantum many-body dynamics with Tensor Processing Units: Floquet prethermalization

Tensor Processing Units (TPUs) are specialized hardware accelerators developed by Google to support large-scale machine-learning tasks, but they can also be leveraged to accelerate and scale other linear-algebra-intensive computations. In this paper we demonstrate the usage of TPUs for massively parallel, classical simulations of quantum many-body dynamics on long timescales. We apply our methods to study the phenomenon of Floquet prethermalization, i.e., exponentially slow heating in quantum spin chains subject to high-frequency periodic driving. We simulate the dynamics of L=34 qubits for over $10^5$ Floquet periods, corresponding to circuits with millions of two-qubit gates. The circuits simulated have no additional symmetries and represent a pure-state evolution in the full $2^L$-dimensional Hilbert space. This is achieved by distributing the computation over 128 TPU cores. On that size TPU cluster, we find speedups in wall-clock runtime of 230x and 15x when compared to reference CPU and single-GPU simulations, respectively, for shorter 30-qubit simulations that can be handled by all three platforms. We study the computational cost of the simulations, as a function of both the number of qubits and the number of TPU cores used, up to our maximum capacity of L=40 qubits, which requires a ``full pod" of 2048 TPU cores with tens of terabytes of memory in total. For these simulations, an 8-TPU-core machine is comparable to a single A100 GPU, and thus the full TPU pod is comparable to a machine with hundreds of GPUs. However, the TPU pod is more energy and cost efficient, and readily accessible (via Google Cloud), unlike such large many-GPU configurations. We also study the accumulation of numerical error as a function of circuit depth in very deep circuits. Our work demonstrates that TPUs can offer significant advantages for state-of-the-art simulations of quantum many-body dynamics.

quant-ph↗

arXiv2021

Large Scale Distributed Linear Algebra With Tensor Processing Units

We have repurposed Google Tensor Processing Units (TPUs), application-specific chips developed for machine learning, into large-scale dense linear algebra supercomputers. The TPUs' fast inter-core interconnects (ICI)s, physically two-dimensional network topology, and high-bandwidth memory (HBM) permit distributed matrix multiplication algorithms to rapidly become computationally bound. In this regime, the matrix-multiply units (MXU)s dominate the runtime, yielding impressive scaling, performance, and raw size: operating in float32 precision, a full 2048-core pod of third generation TPUs can multiply two matrices with linear size $N= 220= 1 048 576$ in about 2 minutes. Via curated algorithms emphasizing large, single-core matrix multiplications, other tasks in dense linear algebra can similarly scale. As examples, we present (i) QR decomposition; (ii) resolution of linear systems; and (iii) the computation of matrix functions by polynomial iteration, demonstrated by the matrix polar factorization.

physics.comp-ph↗

arXiv2021

Simulation of quantum physics with Tensor Processing Units: brute-force computation of ground states and time evolution

Tensor Processing Units (TPUs) were developed by Google exclusively to support large-scale machine learning tasks. TPUs can, however, also be used to accelerate and scale up other computationally demanding tasks. In this paper we repurpose TPUs for the challenging problem of simulating quantum spin systems. Consider a lattice model made of $N$ spin-$\frac{1}{2}$ quantum spins, or qubits, with a Hamiltonian $H = \sum_i h_i$ that is a sum of local terms $h_i$ and a wavefunction $|Ψ\rangle$ consisting of $2^N$ complex amplitudes. We demonstrate the usage of TPUs for both (i) computing the ground state $|Ψ_{gs}\rangle$ of the Hamiltonian $H$, and (ii) simulating the time evolution $|Ψ(t)\rangle=e^{-itH}|Ψ(0)\rangle$ generated by this Hamiltonian starting from some initial state $|Ψ(0)\rangle$. The bottleneck of the above tasks is computing the product $H |Ψ\rangle$, which can be implemented with remarkable efficiency utilising the native capabilities of TPUs. With a TPU v3 pod, with 2048 cores, we simulate wavefunctions $|Ψ\rangle$ of up to $N=38$ qubits. The dedicated matrix multiplication units (MXUs), the high bandwidth memory (HBM) on each core, and the fast inter-core interconnects (ICIs) together provide performance far beyond the capabilities of general purpose processors.

quant-ph↗

arXiv2021

Riemannian optimization of isometric tensor networks

Several tensor networks are built of isometric tensors, i.e. tensors satisfying $W^\dagger W = \mathrm{I}$. Prominent examples include matrix product states (MPS) in canonical form, the multiscale entanglement renormalization ansatz (MERA), and quantum circuits in general, such as those needed in state preparation and quantum variational eigensolvers. We show how gradient-based optimization methods on Riemannian manifolds can be used to optimize tensor networks of isometries to represent e.g. ground states of 1D quantum Hamiltonians. We discuss the geometry of Grassmann and Stiefel manifolds, the Riemannian manifolds of isometric tensors, and review how state-of-the-art optimization methods like nonlinear conjugate gradient and quasi-Newton algorithms can be implemented in this context. We apply these methods in the context of infinite MPS and MERA, and show benchmark results in which they outperform the best previously-known optimization methods, which are tailor-made for those specific variational classes. We also provide open-source implementations of our algorithms.

quant-ph↗

arXiv2019

Entanglement compression in scale space: from the multiscale entanglement renormalization ansatz to matrix product operators

The multiscale entanglement renormalization ansatz (MERA) provides a constructive algorithm for realizing wavefunctions that are inherently scale invariant. Unlike conformally invariant partition functions however, the finite bond dimension $χ$ of the MERA provides a cut-off in the fields that can be realized. In this letter, we demonstrate that this cut-off is equivalent to the one obtained when approximating a thermal state of a critical Hamiltonian with a matrix product operator (MPO) of finite bond dimension $χ$. This is achieved by constructing an explicit mapping between the isometries of a MERA and the local tensors of the MPO.

cond-mat.str-el↗

arXiv2019

Uhlmann fidelities from tensor networks

Given two states $|ψ\rangle$ and $|ϕ\rangle$ of a quantum many-body system, one may use the overlap or fidelity $|\langleψ|ϕ\rangle|$ to quantify how similar they are. To further resolve the similarity of $|ψ\rangle$ and $|ϕ\rangle$ in space, one can consider their reduced density matrices $ρ$ and $σ$ on various regions of the system, and compute the Uhlmann fidelity $F(ρ, σ) = \operatorname{Tr} \sqrt{\sqrtρ σ\sqrtρ}$. In this paper, we show how computing such subsystem fidelities can be done efficiently in many cases when the two states are represented as tensor networks. Formulated using Uhlmann's theorem, such subsystem fidelities appear as natural quantities to extract for certain subsystems for Matrix Product States and Tree Tensor Networks, and evaluating them is algorithmically simple and computationally affordable. We demonstrate the usefulness of evaluating subsystem fidelities with three example applications: studying local quenches, comparing critical and non-critical states, and quantifying convergence in tensor network simulations.

quant-ph↗

arXiv2018

Renormalization of tensor networks using graph independent local truncations

We introduce an efficient algorithm for reducing bond dimensions in an arbitrary tensor network without changing its geometry. The method is based on a novel, quantitative understanding of local correlations in a network. Together with a tensor network coarse-graining algorithm, it yields a proper renormalization group (RG) flow. Compared to existing methods, the advantages of our algorithm are its low computational cost, simplicity of implementation, and applicability to any network. We benchmark it by evaluating physical observables for the 2D classical Ising model and find accuracy comparable with the best existing tensor network methods. Because of its graph independence, our algorithm is an excellent candidate for implementation of real-space RG in higher dimensions. We discuss some of the details and the remaining challenges in 3D. Source code for our algorithm is freely available.

cond-mat.str-el↗

arXiv2016

Topological conformal defects with tensor networks

The critical 2d classical Ising model on the square lattice has two topological conformal defects: the $\mathbb{Z}_2$ symmetry defect $D_ε$ and the Kramers-Wannier duality defect $D_σ$. These two defects implement antiperiodic boundary conditions and a more exotic form of twisted boundary conditions, respectively. On the torus, the partition function $Z_{D}$ of the critical Ising model in the presence of a topological conformal defect $D$ is expressed in terms of the scaling dimensions $Δ_α$ and conformal spins $s_α$ of a distinct set of primary fields (and their descendants, or conformal towers) of the Ising CFT. This characteristic conformal data $\{Δ_α, s_α\}_{D}$ can be extracted from the eigenvalue spectrum of a transfer matrix $M_{D}$ for the partition function $Z_D$. In this paper we investigate the use of tensor network techniques to both represent and coarse-grain the partition functions $Z_{D_ε}$ and $Z_{D_σ}$ of the critical Ising model with either a symmetry defect $D_ε$ or a duality defect $D_σ$. We also explain how to coarse-grain the corresponding transfer matrices $M_{D_ε}$ and $M_{D_σ}$, from which we can extract accurate numerical estimates of $\{Δ_α, s_α\}_{D_ε}$ and $\{Δ_α, s_α\}_{D_σ}$. Two key new ingredients of our approach are (i) coarse-graining of the defect $D$, which applies to any (i.e. not just topological) conformal defect and yields a set of associated scaling dimensions $Δ_α$, and (ii) construction and coarse-graining of a generalized translation operator using a local unitary transformation that moves the defect, which only exist for topological conformal defects and yields the corresponding conformal spins $s_α$.

cond-mat.str-el↗