arXiv subjects

Martin Ganahl

Publications and source records attributed to Martin Ganahl.

At least 19 recordsLinked to original sources

arXiv2026

Hunting for quantum advantage in electronic structure calculations is a highly non-trivial task

In light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem where quantum advantage is expected to appear. In quantum chemistry, electronic structure calculations of strongly correlated, i.e. multi-reference problems, are often argued to fall into such category because of their intractability with standard methods based on mean-field theory. Therefore, providing state-of-the-art benchmark data by classical algorithms is necessary to make a decisive conclusion when such competing development directions are compared. We report cutting-edge performance results together with high accuracy ground state energy for the Fe$_4$S$_4$ molecular cluster on a CAS(54,36) model space, a problem that has been included quite recently among the list of systems in the {\it Quantum Advantage Tracker} webpage maintained by IBM and RIKEN. Pushing the limits even further, we also present CAS-SCF based orbital optimizations for unprecedented CAS sizes of up to 89 electrons in 102 orbitals [CAS(89,102)] for the Fe$_5$S$_{12}$H$_4^{5-}$ molecular system comprising twenty five open shell orbitals in its sextet ground state and an active spaces size of 331 electrons in 451 orbitals. We have achieved our results via mixed-precision spin-adapted \textit{ab initio} Density Matrix Renormalization Group (DMRG) electronic structure calculations interfaced with the ORCA program package and utilizing the NVIDIA Blackwell graphics processing unit (GPU) platform. We argue that DMRG benchmark data should be taken as a classical reference when quantum advantage is reported. In addition, full exploitation of classical hardware should also be considered since even the most advanced DMRG implementations are still in a premature stage regarding utilization of all the benefits of GPU technology.

physics.chem-ph↗

arXiv2025

Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmetic

We report cutting-edge performance results via mixed-precision spin adapted ab initio Density Matrix Renormalization Group (DMRG) electronic structure calculations utilizing the Ozaki scheme for emulating FP64 arithmetic through the use of fixed-point compute resources. By approximating the underlying matrix and tensor algebra with operations on a modest number of fixed-point representatives (``slices''), we demonstrate on smaller benchmark systems and for the active compounds of the FeMoco and cytochrome P450 (CYP) enzymes with complete active space (CAS) sizes of up to 113 electrons in 76 orbitals [CAS(113, 76)] and 63 electrons in 58 orbitals [CAS(63, 58)], respectively, that the chemical accuracy can be reached with mixed-precision arithmetic. We also show that, due to its variational nature, DMRG provides an ideal tool to benchmark accuracy domains, as well as the performance of new hardware developments and related numerical libraries. Detailed numerical error analysis and performance assessment are also presented for subcomponents of the DMRG algebra by systematically interpolating between double- and pseudo-half-precision. Our analyis represents the first quantum chemistry evaluation of FP64 emulation for correlated calculations capable of achieving chemical accuracy and emulation based on fixed-point arithmetic, and it paves the way for the utilization of state-of-the-art Blackwell technology in tree-like tensor network state electronic structure calculations, opening new research directions in materials sciences and beyond.

physics.chem-ph↗

arXiv2025

Boosting Binomial Exotic Option Pricing with Tensor Networks

Pricing of exotic financial derivatives, such as Asian and multi-asset American basket options, poses significant challenges for standard numerical methods such as binomial trees or Monte Carlo methods. While the former often scales exponentially with the parameters of interest, the latter often requires expensive simulations to obtain sufficient statistical convergence. This work combines the binomial pricing method for options with tensor network techniques, specifically Matrix Product States (MPS), to overcome these challenges. Our proposed methods scale linearly with the parameters of interest and significantly reduce the computational complexity of pricing exotics compared to conventional methods. For Asian options, we present two methods: a tensor train cross approximation-based method for pricing, and a variational pricing method using MPS, which provides a stringent lower bound on option prices. For multi-asset American basket options, we combine the decoupled trees technique with the tensor train cross approximation to efficiently handle baskets of up to $m = 8$ correlated assets. All approaches scale linearly in the number of discretization steps $N$ for Asian options, and the number of assets $m$ for multi-asset options. Our numerical experiments underscore the high potential of tensor network methods as highly efficient simulation and optimization tools for financial engineering.

q-fin.CP↗

arXiv2025

Orbital optimization of large active spaces via AI-accelerators

We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for quantum chemistry implemented in the ORCA program package. Leveraging the computational power of the latest generation of Nvidia GPU hardware, we perform CAS-SCF based orbital optimizations for unprecedented CAS sizes of up to 82 electrons in 82 orbitals [CAS(82,82)] in molecular systems comprising of active spaces sizes of hundreds of electrons in thousands of orbitals. For both the NVIDIA DGX-A100 and DGX-H100 hardware, we provide a detailed scaling and error analysis of our DMRG-SCF approach for benchmark systems consisting of polycyclic aromatic hydrocarbons and iron-sulfur complexes of varying sizes. Our efforts demonstrate for the first time that highly accurate DMRG calculations at large bond dimensions are critical for obtaining reliably converged CAS-SCF energies. For the more challenging iron-sulfur benchmark systems, we furthermore find the optimized orbitals of a converged CAS-SCF calculation to depend more sensitively on the DMRG parameters than those for the polycyclic aromatic hydrocarbons. The ability to obtain converged CAS-SCF energies and orbitals for active spaces of such large sizes within days reduces the challenges of including the appropriate orbitals into the CAS or selecting the correct minimal CAS, and may open up entirely new avenues for tackling strongly correlated molecular systems.

physics.chem-ph↗

arXiv2024

Retentive Neural Quantum States: Efficient Ansätze for Ab Initio Quantum Chemistry

Neural-network quantum states (NQS) has emerged as a powerful application of quantum-inspired deep learning for variational Monte Carlo methods, offering a competitive alternative to existing techniques for identifying ground states of quantum problems. A significant advancement toward improving the practical scalability of NQS has been the incorporation of autoregressive models, most recently transformers, as variational ansatze. Transformers learn sequence information with greater expressiveness than recurrent models, but at the cost of increased time complexity with respect to sequence length. We explore the use of the retentive network (RetNet), a recurrent alternative to transformers, as an ansatz for solving electronic ground state problems in $\textit{ab initio}$ quantum chemistry. Unlike transformers, RetNets overcome this time complexity bottleneck by processing data in parallel during training, and recurrently during inference. We give a simple computational cost estimate of the RetNet and directly compare it with similar estimates for transformers, establishing a clear threshold ratio of problem-to-model size past which the RetNet's time complexity outperforms that of the transformer. Though this efficiency can comes at the expense of decreased expressiveness relative to the transformer, we overcome this gap through training strategies that leverage the autoregressive structure of the model -- namely, variational neural annealing. Our findings support the RetNet as a means of improving the time complexity of NQS without sacrificing accuracy. We provide further evidence that the ablative improvements of neural annealing extend beyond the RetNet architecture, suggesting it would serve as an effective general training strategy for autoregressive NQS.

cs.LG↗

arXiv2024

LLM-initialized Differentiable Causal Discovery

The discovery of causal relationships between random variables is an important yet challenging problem that has applications across many scientific domains. Differentiable causal discovery (DCD) methods are effective in uncovering causal relationships from observational data; however, these approaches often suffer from limited interpretability and face challenges in incorporating domain-specific prior knowledge. In contrast, Large Language Models (LLMs)-based causal discovery approaches have recently been shown capable of providing useful priors for causal discovery but struggle with formal causal reasoning. In this paper, we propose LLM-DCD, which uses an LLM to initialize the optimization of the maximum likelihood objective function of DCD approaches, thereby incorporating strong priors into the discovery method. To achieve this initialization, we design our objective function to depend on an explicitly defined adjacency matrix of the causal graph as its only variational parameter. Directly optimizing the explicitly defined adjacency matrix provides a more interpretable approach to causal discovery. Additionally, we demonstrate higher accuracy on key benchmarking datasets of our approach compared to state-of-the-art alternatives, and provide empirical evidence that the quality of the initialization directly impacts the quality of the final output of our DCD approach. LLM-DCD opens up new opportunities for traditional causal discovery methods like DCD to benefit from future improvements in the causal reasoning capabilities of LLMs.

cs.LG↗

arXiv2024

Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node

We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the performance of the DMRG electronic structure calculations for the active compounds of the FeMoco and cytochrome P450 (CYP) enzymes with complete active space (CAS) sizes of up to 113 electrons in 76 orbitals [CAS(113, 76)] and 63 electrons in 58 orbitals [CAS(63, 58)], respectively. We achieve 246 teraFLOPS of sustained performance, an improvement of more than 2.5x compared to the performance achieved on the DGX-A100 architectures and an 80x acceleration compared to an OpenMP parallelized implementation on a 128-core CPU architecture. Our work highlights the ability of tensor network algorithms to efficiently utilize high-performance GPU hardware and shows that the combination of tensor networks with modern large-scale GPU accelerators can pave the way towards solving some of the most challenging problems in quantum chemistry and beyond.

physics.chem-ph↗

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

Large scale multi-node simulations of $\mathbb{Z}_2$ gauge theory quantum circuits using Google Cloud Platform

Simulating quantum field theories on a quantum computer is one of the most exciting fundamental physics applications of quantum information science. Dynamical time evolution of quantum fields is a challenge that is beyond the capabilities of classical computing, but it can teach us important lessons about the fundamental fabric of space and time. Whether we may answer scientific questions of interest using near-term quantum computing hardware is an open question that requires a detailed simulation study of quantum noise. Here we present a large scale simulation study powered by a multi-node implementation of qsim using the Google Cloud Platform. We additionally employ newly-developed GPU capabilities in qsim and show how Tensor Processing Units -- Application-specific Integrated Circuits (ASICs) specialized for Machine Learning -- may be used to dramatically speed up the simulation of large quantum circuits. We demonstrate the use of high performance cloud computing for simulating $\mathbb{Z}_2$ quantum field theories on system sizes up to 36 qubits. We find this lattice size is not able to simulate our problem and observable combination with sufficient accuracy, implying more challenging observables of interest for this theory are likely beyond the reach of classical computation using exact circuit simulation.

quant-ph↗

arXiv2020

Recurrent Neural Network Wave Functions

A core technology that has emerged from the artificial intelligence revolution is the recurrent neural network (RNN). Its unique sequence-based architecture provides a tractable likelihood estimate with stable training paradigms, a combination that has precipitated many spectacular advances in natural language processing and neural machine translation. This architecture also makes a good candidate for a variational wave function, where the RNN parameters are tuned to learn the approximate ground state of a quantum Hamiltonian. In this paper, we demonstrate the ability of RNNs to represent several many-body wave functions, optimizing the variational parameters using a stochastic approach. Among other attractive features of these variational wave functions, their autoregressive nature allows for the efficient calculation of physical estimators by providing independent samples. We demonstrate the effectiveness of RNN wave functions by calculating ground state energies, correlation functions, and entanglement entropies for several quantum spin models of interest to condensed matter physicists in one and two spatial dimensions.

cond-mat.dis-nn↗

arXiv2019

TensorNetwork on TensorFlow: Entanglement Renormalization for quantum critical lattice models

We use TensorNetwork [C. Roberts et al., arXiv: 1905.01330], a recently developed API for performing tensor network contractions using accelerated backends such as TensorFlow, to implement an optimization algorithm for the Multi-scale Entanglement Renormalization Ansatz (MERA). We use the MERA to approximate the ground state wave function of the infinite, one-dimensional transverse field Ising model at criticality, and extract conformal data from the optimized ansatz. Comparing run times of the optimization on CPUs vs. GPU, we report a very significant speed-up, up to a factor of 200, of the optimization algorithm when run on a GPU.

physics.comp-ph↗

arXiv2019

Magic entanglement renormalization for quantum fields

Continuous tensor networks are variational wavefunctions proposed in recent years to efficiently simulate quantum field theories (QFTs). Prominent examples include the continuous matrix product state (cMPS) and the continuous multi-scale entanglement renormalization ansatz (cMERA). While the cMPS can approximate ground states of a class of QFT Hamiltonians that are both local and interacting, cMERA is only well-understood for QFTs that are quasi-local and non-interacting. In this paper we propose the magic cMERA, a concrete realization of cMERA for a free boson QFT that simultaneously satisfies four remarkable properties: (i) it is the exact ground state of a strictly local Hamiltonian; (ii) in the massless case, its spectrum of scaling operators is exactly soluble in real space; (iii) it has the short-distance structure of a cMPS; (iv) it is generated by a quasi-local entangler that can be written as a continuous matrix product operator. None of these properties is fulfilled by previous cMERA proposals. Properties (iii)-(iv) establish a firm connection between cMERA and cMPS wavefunctionals, opening the path to applying powerful cMPS numerical techniques, valid for interacting QFTs, also to cMERA calculations.

cond-mat.str-el↗

arXiv2019

TensorNetwork: A Library for Physics and Machine Learning

TensorNetwork is an open source library for implementing tensor network algorithms. Tensor networks are sparse data structures originally designed for simulating quantum many-body physics, but are currently also applied in a number of other research areas, including machine learning. We demonstrate the use of the API with applications both physics and machine learning, with details appearing in companion papers.

physics.comp-ph↗