Search NASA⌕ Search

SEARCH · Search NASA

Results for “noisy intermediate scale quantum”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6

Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry

In this work, we develop a resource-efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along the state evolution path. We use this algorithm to determine the binding energy curves of a set of molecules, including H 2 , H 4 , H 6 , LiH, HF, H 2 O, and BeH 2 , and find highly accurate results. The required quantum resources of smQITE calculations can be further reduced by adopting the circuit form of the variational quantum eigensolver (VQE) technique, such as the unitary coupled cluster ansatz. We demonstrate that smQITE achieves a similar computational accuracy as VQE at the same fixed-circuit ansatz, without requiring a generally complicated high-dimensional nonconvex optimization. Finally, smQITE calculations are carried out on Rigetti quantum processing units, demonstrating that the approach is readily applicable on current noisy intermediate-scale quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Zero-noise extrapolation for quantum-gate error mitigation with identity insertions

Quantum-gate errors are a significant challenge for achieving precision measurements on noisy intermediate-scale quantum (NISQ) computers. Here, this paper focuses on zero-noise extrapolation (ZNE), a technique that can be implemented on existing hardware, studying it in detail and proposing modifications to existing approaches. In particular, we consider identity insertion methods for amplifying noise because they are hardware agnostic. We build a mathematical formalism for studying existing ZNE techniques and show how higher order polynomial extrapolations can be used to systematically reduce depolarizing errors. Furthermore, we introduce a method for amplifying noise that uses far fewer gates than traditional methods. This approach is compared with existing methods for simulated quantum circuits. Comparable or smaller errors are possible with fewer gates, which illustrates the potential for empowering an entirely new class of moderate-depth circuits on near term hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Probing Quantum Telecloning on Superconducting Quantum Processors

Quantum information cannot be perfectly cloned, but approximate copies of quantum information can be generated. Quantum telecloning combines approximate quantum cloning, more typically referred to as quantum cloning, and quantum teleportation. Quantum telecloning allows approximate copies of quantum information to be constructed by separate parties, using the classical results of a Bell measurement made on a prepared quantum telecloning state. Quantum telecloning can be implemented as a circuit on quantum computers using a classical coprocessor to compute classical feedforward instructions using if statements based on the results of a midcircuit Bell measurement in real time. We present universal symmetric optimal 1 → M telecloning circuits and experimentally demonstrate these quantum telecloning circuits for M = 2 up to M = 10, natively executed with real-time classical control systems on IBM Quantum superconducting processors, known as dynamic circuits. We perform the cloning procedure on many different message states across the Bloch sphere, on seven IBM Quantum processors, optionally using the error suppression technique X–X sequence digital dynamical decoupling. Two circuit optimizations are utilized: one that removes ancilla qubits for M = 2,3 , and one that reduces the total number of gates in the circuit but still uses ancilla qubits. Parallel single-qubit tomography with maximum likelihood estimation density matrix reconstruction is used in order to compute the mixed-state density matrices of the clone qubits, and clone quality is measured using quantum fidelity. These results present one of the largest and most comprehensive noisy intermediate-scale quantum computer experimental analyses on (single qubit) quantum telecloning to date. The clone fidelity sharply decreases to 0.5 for M > 5 , but for M = 2 , we are able to achieve a mean clone fidelity of up to 0.79 using dynamical decoupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Integrating quantum computing resources into scientific HPC ecosystems

Quantum Computing (QC) offers significant potential to enhance scientific discovery in fields such as quantum chemistry, optimization, and artificial intelligence. Yet QC faces challenges due to the noisy intermediate-scale quantum era’s inherent external noise issues. Here, this paper discusses the integration of QC as a computational accelerator within classical scientific high-performance computing (HPC) systems. By leveraging a broad spectrum of simulators and hardware technologies, we propose a hardware-agnostic framework for augmenting classical HPC with QC capabilities. Drawing on the HPC expertise of the Oak Ridge National Laboratory (ORNL) and the HPC lifecycle management of the Department of Energy (DOE), our approach focuses on the strategic incorporation of QC capabilities and acceleration into existing scientific HPC workflows. This includes detailed analyses, benchmarks, and code optimization driven by the needs of the DOE and ORNL missions. Our comprehensive framework integrates hardware, software, workflows, and user interfaces to foster a synergistic environment for quantum and classical computing research. This paper outlines plans to unlock new computational possibilities, driving forward scientific inquiry and innovation in a wide array of research domains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effective Field Theory of Random Quantum Circuits

Quantum circuits have been widely used as a platform to simulate generic quantum many-body systems. In particular, random quantum circuits provide a means to probe universal features of many-body quantum chaos and ergodicity. Some such features have already been experimentally demonstrated in noisy intermediate-scale quantum (NISQ) devices. On the theory side, properties of random quantum circuits have been studied on a case-by-case basis and for certain specific systems, and a hallmark of quantum chaos—universal Wigner–Dyson level statistics—has been derived. This work develops an effective field theory for a large class of random quantum circuits. The theory has the form of a replica sigma model and is similar to the low-energy approach to diffusion in disordered systems. The method is used to explicitly derive the universal random matrix behavior of a large family of random circuits. In particular, we rederive the Wigner–Dyson spectral statistics of the brickwork circuit model by Chan, De Luca, and Chalker [Phys. Rev. X 8, 041019 (2018)] and show within the same calculation that its various permutations and higher-dimensional generalizations preserve the universal level statistics. Finally, we use the replica sigma model framework to rederive the Weingarten calculus, which is a method of evaluating integrals of polynomials of matrix elements with respect to the Haar measure over compact groups and has many applications in the study of quantum circuits. The effective field theory derived here provides both a method to quantitatively characterize the quantum dynamics of random Floquet systems (e.g., calculating operator and entanglement spreading) and a path to understanding the general fundamental mechanism behind quantum chaos and thermalization in these systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Toward Consistent High-Fidelity Quantum Learning on Unstable Devices via Efficient In-Situ Calibration

In the near-term noisy intermediate-scale quantum (NISQ) era, high noise will significantly reduce the fidelity of quantum computing. What's worse, recent works reveal that the noise on quantum devices is not stable, that is, the noise is dynamically changing over time. This leads to an imminent challenging problem: At run-time, is there a way to efficiently achieve a consistent high-fidelity quantum system on unstable devices? To study this problem, we take quantum learning (a.k.a., variational quantum algorithm) as a vehicle, which has a wide range of applications, such as combinatorial optimization and machine learning. A straightforward approach is to optimize a variational quantum circuit (VQC) with a parameter-shift approach on the target quantum device before using it; however, the optimization has an extremely high time cost, which is not practical at run-time. To address the pressing issue, in this paper, we proposed a novel quantum pulse-based noise adaptation framework, namely QuPAD. In the proposed framework, first, we identify that the CNOT gate is the fidelity bottleneck of the conventional VQC, and we employ a more robust parameterized multi-qubit gate (i.e., Rzx gate) to replace CNOT gate. Second, by benchmarking Rzx gate with different parameters, we build a fitting function for each coupling qubit pair, such that the deviation between the theoretic output of Rzx gate and its on-device output under a given pulse amplitude and duration can be efficiently predicted. On top of this, an evolutionary algorithm is devised to identify the pulse amplitude and duration of each Rzx gate (i.e., calibration) and find the quantum circuits with high fidelity. Experiments show that the runtime on quantum devices of QuPAD with 8–10 qubits is less than 15 minutes, which is up to 270 x faster than the parameter-shift approach. In addition, compared to the vanilla VQC as a baseline, QuPAD can achieve 59.33% accuracy gain on a classification task, and average 66.34% closer to ground state energy for molecular simulation.

Hu, Zhirui↗

Nonlocal Finite-Depth Circuits for Constructing Symmetry-Protected Topological States and Quantum Cellular Automata

Whether a given target state can be prepared by starting with a simple product state and acting with a finite-depth quantum circuit is a key question in condensed matter physics and quantum information science. It underpins classifications of topological phases, as well as the understanding of topological quantum codes, and has obvious relevance for device implementations. Traditionally, this question assumes that the quantum circuit is made up of unitary gates that are . Inspired by the advent of noisy intermediate-scale quantum devices, we reconsider this question with k - gates, i.e., gates that act on no more than k degrees of freedom but are not restricted to be geometrically local. First, we construct explicit finite-depth circuits of symmetric k -local gates that create symmetry-protected topological (SPT) states from an initial product state. Our construction applies to SPT states protected by global symmetries or subsystem symmetries but not to those with higher-form symmetries, which we conjecture remain nontrivial. Next, we show how to implement arbitrary translationally invariant quantum cellular automata in any dimension using finite-depth circuits of k -local gates. These results imply that the topological classifications of SPT phases and quantum cellular automata both collapse to a single trivial phase in the presence of k -local interactions. We furthermore argue that SPT phases are fragile to k -local symmetric perturbations. We conclude by discussing the implications for other phases, such as fracton phases, and surveying future directions. Our analysis opens a new experimentally motivated conceptual direction examining the stability of phases and the feasibility of state preparation without the assumption of geometric locality. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Impact Report: Quantum Systems Accelerator

The Quantum Systems Accelerator (QSA) is a U.S. National Quantum Information Science Research Center established in August 2020 and funded by the Department of Energy (DOE) Office of Science. QSA is composed of 15 partner institutions— universities and national laboratories—bringing together pioneers of many of today’s unique quantum information science (QIS) and engineering capabilities. Led by Lawrence Berkeley National Laboratory (Berkeley Lab), with Sandia National Laboratories (Sandia Labs) as the lead partner, 250+ QSA researchers are catalyzing U.S. leadership in a fast-growing field that seeks solutions to the Nation’s and the world’s most pressing problems by harnessing the laws of quantum mechanics.

97 MATHEMATICS AND COMPUTING↗

SQUARE: Strategic Quantum Ancilla Reuse for Modular Quantum Programs via Cost-Effective Uncomputation

Compiling high-level quantum programs to machines that are size constrained (i.e. limited number of quantum bits) and time constrained (i.e. limited number of quantum operations) is challenging. In this paper, we present SQUARE (Strategic QUantum Ancilla REuse), a compilation infrastructure that tackles allocation and reclamation of scratch qubits (called ancilla) in modular quantum programs. At its core, SQUARE strategically performs uncomputation to create opportunities for qubit reuse. Current Noisy Intermediate-Scale Quantum (NISQ) computers and forward-looking Fault-Tolerant (FT) quantum computers have fundamentally different constraints such as data locality, instruction parallelism, and communication overhead. Our heuristic-based ancilla-reuse algorithm balances these considerations and fits computations into resource-constrained NISQ or FT quantum machines, throttling parallelism when necessary. To precisely capture the workload of a program, we propose an improved metric, the "active quantum volume," and use this metric to evaluate the effectiveness of our algorithm. Furthermore, our results show that SQUARE improves the average success rate of NISQ applications by 1.47X. Surprisingly, the additional gates for uncomputation create ancilla with better locality, and result in substantially fewer swap gates and less gate noise overall. SQUARE also achieves an average reduction of 1.5X (and up to 9.6X) in active quantum volume for FT machines.

compiler optimization↗

Quantum Approximate Optimization Algorithm on Different Qubit Systems

Solving optimization problems is critical across many research domains, but the high dimensionality of parameter spaces often poses significant challenges. The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising approach for accelerating optimization in the Noisy Intermediate-Scale Quantum (NISQ) era by leveraging both classical and quantum computational resources. However, its performance can vary depending on the underlying quantum hardware architecture. In this work, we evaluate the performance of QAOA on different quantum hardware platforms, specifically, superconducting transmon qubits and trapped-ion qubits, targetting real-world optimization problems formulated as fully connected Quadratic Unconstrained Binary Optimization (QUBO) instances. We evaluate both the solution quality and time-to-solution using dense QUBO matrices. Furthermore, we show that large-scale problems, such as a 100-bit QUBO instance, can be effectively tackled by integrating quantum computing with high-performance computing (HPC) resources. This study provides practical insights into the strengths and limitations of different qubit technologies and advances the application of quantum computing in solving real-world optimization problems.

Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗

Simulations of Quantum Approximate Optimization Algorithm on HPC-QC Integrated Systems

The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising tool for accelerating optimization processes in the Noisy Intermediate-Scale Quantum (NISQ) era. Compared to classical methods, QAOA efficiently solves optimization problems, often formulated as Quadratic Unconstrained Binary Optimization (QUBO) problems. Classical quantum simulators are crucial for evaluating quantum algorithms due to limited quantum resources. However, QAOA's performance can vary with different simulation methods. This study analyzes QAOA's performance using various quantum simulators (e.g., density _matrix, statevector, and matrix_product_state) and demonstrates the benefits of HPC-QC integrated systems in solving QUBO problems on an active learning workflow. By simulating QAOA on dense, large-matrix QUBO problems, we evaluate accuracy and problem-solving time. We also assess QAOA's performance on local computers and HPC-QC inte-grated systems, using Oak Ridge Leadership Computing Facility (OLCF)'s Frontier supercomputer with local Qiskit Aer and remote IBM Quantum simulators.

Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗

Variational quantum eigensolver with reduced circuit complexity

Abstract The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenstates of a given Hamiltonian on noisy intermediate-scale quantum devices (NISQ). The practical realization is limited by the complexity of quantum circuits. Here we present an approach to reduce quantum circuit complexity in VQE for electronic structure calculations. Our ClusterVQE algorithm splits the initial qubit space into clusters which are further distributed on individual (shallower) quantum circuits. The clusters are obtained based on mutual information reflecting maximal entanglement between qubits, whereas inter-cluster correlation is taken into account via a new “dressed” Hamiltonian. ClusterVQE therefore allows exact simulation of the problem by using fewer qubits and shallower circuit depth at the cost of additional classical resources, making it a potential leader for quantum chemistry simulations on NISQ devices. Proof-of-principle demonstrations are presented for several molecular systems based on quantum simulators as well as IBM quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation

Quantum computing is a promising technology that harnesses the peculiarities of quantum mechanics to deliver computational speedups for some problems that are intractable to solve on a classical computer. Current generation noisy intermediate-scale quantum (NISQ) computers are severely limited in terms of chip size and error rates. Shallow quantum circuits with uncomplicated topologies are essential for successful applications in the NISQ era. In this work, based on matrix analysis, we derive localized circuit transformations to efficiently compress quantum circuits for simulation of certain spin Hamiltonians known as free fermions. The depth of the compressed circuits is independent of simulation time and grows linearly with the number of spins. The proposed numerical circuit compression algorithm behaves backward stable and scales cubically in the number of spins enabling circuit synthesis beyond O(10 3 ) spins. The resulting quantum circuits have a simple nearest-neighbor topology, which makes them ideally suited for NISQ devices.

Hamiltonian simulation↗

Lower bounds on circuit depth of the quantum approximate optimization algorithm

The quantum approximate optimization algorithm (QAOA) is a method of approximately solving combinatorial optimization problems. While QAOA is developed to solve a broad class of combinatorial optimization problems, it is not clear which classes of problems are best suited for it. One factor in demonstrating quantum advantage is the relationship between a problem instance and the circuit depth required to implement the QAOA method. As errors in noisy intermediate-scale quantum (NISQ) devices increase exponentially with circuit depth, identifying lower bounds on circuit depth can provide insights into when quantum advantage could be feasible. In this work, we identify how the structure of problem instances can be used to identify lower bounds for circuit depth for each iteration of QAOA and examine the relationship between problem structure and the circuit depth for a variety of combinatorial optimization problems including MaxCut and MaxIndSet. Specifically, we show how to derive a graph, G, that describes a general combinatorial optimization problem and show that the depth of circuit is at least the chromatic index of G. By looking at the scaling of circuit depth, we argue that MaxCut, MaxIndSet, and some instances of vertex covering and Boolean satisfiability problems are suitable for QAOA approaches while knapsack and traveling salesperson problems are not.

97 MATHEMATICS AND COMPUTING↗

Quantum-Assisted Variational Segmentation for Image-to-Image Wildfire Detection Using Satellite Data

The quantum computing community has been searching for suitable applications to demonstrate the potential of near-term quantum devices. Quantum machine learning is a potential candidate, particularly using models that cannot be efficiently simulated with classical computers [1, 2]. This work focuses on a transition phase of quantum computers where the quantum machine learning model is still simulable classically but projected not to be simulable as the size of the model grows. Ultimately quantum computers may have advantages for high-dimensional real-world problems. Due to the limited number of qubits in current noisy intermediate-scale quantum (NISQ) devices, the direct application of quantum computers in high dimensional data is not feasible. To remedy this problem, an encoder-decoder architecture can be utilized. The encoder model would transform the high-dimensional data into a compact representation, to a level that small quantum computers can be used today (or in the near future), and the decoder would take the quantum processed outputs back to the high-dimensional space. Addressing the two challenges of quantum machine learning, this work investigates a hybrid supervised generative model with a quantum Ising Born machine embedded as the latent distribution. The model contains four main parts (Figure 1.a.): (1) a U-NET architecture responsible for learning segmentation flow, (2) a Prior network responsible for learning an encoded latent distribution of the input data, (3) a Born machine which represents the latent distribution, and (4) a Posterior network in charge of learning the joint encoded latent distribution of inputs and target data. The initial model, proposed by [3], is optimized by (1) maximizing the overlap of the prior and posterior latent distributions, and (2) minimizing the segmentation loss. The proposed model is designed to be investigated in a simulation environment applied to the real-world application of wildfire segmentation. Specifically, the model is designed to solve the patchy wildfire segmentations of Moderate Resolution Imaging Spectroradiometer (MODIS) by taking the MODIS observations and using Visible Infrared Imaging Radiometer Suite’s (VIIRS) consistent wildfire product as the target. The model solves patchy wildfire segmentations and provides insight into the epistemic errors sourced from model variation. The model utilizes the Born machine as a QUBO solver to represent the latent space as a Bernoulli distribution. The proposed configuration allows the variational segmentation model to leverage the true quantum probabilistic nature and derive a more expressive latent configuration, increasing the model performance in describing wildfire segmentations. The quantum probabilistic information of the Born machine is directly incorporated in the Kullback-Leibler divergence loss in the prior and posterior distributions, forcing the Bernoulli latent distribution to maximize the overlap of input and joint input-target distributions. The proposed model is then trained and compared with a baseline only consisting of direct Bernoulli latent distribution with no Born machine representing the latent space. The models are evaluated based on the segmentation metrics, such as precision, recall, intersect of union, with uncertainty boundaries accounting for the stochastic nature of the model. Our findings show that even in low latent-dimensional space (due to the limit in computational power of the classical quantum simulator), we are able to effectively capture the latent representation and hence the model performs better than the baseline. The findings are a projection for scaling the model into higher dimensional latent space with the Born machine surpassing the baseline performance. Figure 1. Sub-figure (a) demonstrates the architecture for the training phase. The model consists of a Prior and Posterior network that encode inputs and joint input-target data into compact representations, respectively. The Born machine represents the latent distribution, and the U-NET branch learns the segmentation patterns of the data. The stochasticity is introduced to the U-NET through its last layer to create meaningful but stochastic segmentations. Sub-figure (b) represents the inference phase where the model takes the stochastic behavior from the prior network and injects that into the U-NET. Each attempt of inference will generate different but similar segmentations from the same distribution of the wildfire event. REFERENCES [1] Coyle, B., Mills, D., Danos, V., & Kashefi, E. (2020). The Born supremacy: quantum advantage and training of an Ising Born machine. npj Quantum Information, 6(1), 1-11. [2] Liu, J. G., & Wang, L. (2018). Differentiable learning of quantum circuit born machines. Physical Review A, 98(6), 062324. [3] Kohl, S., Romera-Paredes, B., Meyer, C., De Fauw, J., Ledsam, J. R., Maier-Hein, K., ... & Ronneberger, O. (2018). A probabilistic u-net for segmentation of ambiguous images. Advances in neural information processing systems, 31.

quantum machine learning↗

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Simulation of electronic structure is one of the most promising applications on noisy intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a number of challenges like limited qubit connectivity, short coherence times, and sizable gate error rates. Thus, desired quantum algorithms should require shallow circuit depths and low qubit counts to take advantage of these devices. Here, we attempt to reduce quantum resource requirements for molecular simulations on a quantum computer while maintaining the desired accuracy with the help of classical quantum chemical theories of canonical transformation and explicit correlation. In this work, compact ab initio Hamiltonians are generated classically, in the second quantized form, through an approximate similarity transformation of the Hamiltonian with (a) an explicitly correlated two-body unitary operator with generalized pair excitations that remove the Coulombic electron–electron singularities from the Hamiltonian and (b) a unitary one-body operator to efficiently capture the orbital relaxation effects required for accurate description of the excited states. The resulting transcorrelated Hamiltonians are able to describe both the ground and the excited states of molecular systems in a balanced manner. Using the variational quantum eigensolver (VQE) method based on the unitary coupled cluster with singles and doubles (UCCSD) ansatz and only a minimal basis set (ANO-RCC-MB), we demonstrate that the transcorrelated Hamiltonians can produce ground state energies comparable to the reference CCSD energies with the much larger cc-pVTZ basis set. This leads to a reduction in the number of required CNOT gates by more than 3 orders of magnitude for the chemical species studied in this work. Furthermore, using the quantum equation of motion (qEOM) formalism in conjunction with the transcorrelated Hamiltonian, we are able to reduce the deviations in the excitation energies from the reference EOM-CCSD/cc-pVTZ values by an order of magnitude. In conclusion, the transcorrelated Hamiltonians developed here are Hermitian and contain only one- and two-body interaction terms and thus can be easily combined with any quantum algorithm for accurate electronic structure simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗