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We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
In our recent work, we have examined various fermion to qubit mappings in the context of quantum simulation including the original Bravyi-Kitaev Superfast encoding (OSE) as well as a generalized version (GSE). We return to OSE and compare…
Quantum state tomography (QST) for reconstructing pure states requires exponentially increasing resources and measurements with the number of qubits by using state-of-the-art quantum compressive sensing (CS) methods. In this article, QST…
Quantum Phase Estimation (QPE) is a cornerstone algorithm for fault-tolerant quantum computation, especially for electronic structure calculations of chemical systems. To accommodate the diverse characteristics of quantum chemical systems,…
In this study, we utilized the quantum flow (QFlow) method to perform quantum simulations of correlated systems. The QFlow approach allows for sampling large sub-spaces of the Hilbert space by solving coupled variational problems in reduced…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
The transformation of a molecular Hamiltonian from the fermionic space to the qubit space results in a series of Pauli strings. Calculating the energy then involves evaluating the expectation values of each of these strings, which presents…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
Experimental studies of synthetic quantum matter are necessarily restricted to approximate ground states prepared on finite-size quantum simulators. In general, this limits their reliability for strongly correlated systems, for instance, in…
We propose a natural application of Quantum Linear Systems Problem (QLSP) solvers such as the HHL algorithm to efficiently prepare highly excited interior eigenstates of physical Hamiltonians in a variational and targeted manner. This is…
Accurate calibration of control parameters in quantum gates is crucial for high-fidelity operations, yet it represents a significant time and resource challenge, necessitating periods of downtime for quantum computers. Robust Phase…
In a calculation of rotated matrix elements with angular momentum projection, the generalized Wick's theorem may encounter a practical problem of combinatorial complexity when the configurations have more than four quasi-particles (qps).…
Modified similarity renormalization (MSR) of Hamiltonians is proposed, that performes by means of flow equations the similarity transformation of Hamiltonian in the particle number space. This enables to renormalize in the energy space the…
Achieving quantum advantage in efficiently estimating collective properties of quantum many-body systems remains a fundamental goal in quantum computing. While the quantum gradient estimation (QGE) algorithm has been shown to achieve doubly…
Quantum phase estimation (QPE) is a key quantum algorithm, which has been widely studied as a method to perform chemistry and solid-state calculations on future fault-tolerant quantum computers. Recently, several authors have proposed…
Quantum computers can efficiently simulate highly entangled quantum systems, offering a solution to challenges facing classical simulation of Quantum Field Theories (QFTs). This paper presents an alternative to traditional methods for…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We introduce an efficient algorithm for the systematic design of shallow-depth quantum circuits capable of preparing many-body quantum states represented as Matrix Product States (MPS). The proposed method leverages Schmidt spectrum…