Related papers: Workflow for practical quantum chemical calculatio…
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating…
The quantum phase estimation (QPE) is one of the fundamental algorithms based on the quantum Fourier transform. It has applications in order-finding, factoring, and finding the eigenvalues of unitary operators. The major challenge in…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
Quantum Phase Estimation (QPE) routines are known to fail probabilistically even with perfect gates and input states. This effect stems from an incompatibility of finite-sized quantum registers to capture a phase within QPE with phase…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Under suitable assumptions, the quantum phase estimation (QPE) algorithm is able to achieve Heisenberg-limited precision scaling in estimating the ground state energy. However, QPE requires a large number of ancilla qubits and large circuit…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Quantum phase estimation (QPE) is an underlying technology for extracting the excitation spectra of many-electron systems, yet its practical use on current hardware is hindered by low grid resolution and environmental noises. Here we…
The computation of electronic excited states and real-time quantum dynamics of many-fermion systems is among the most promising applications of near-term quantum computing. In this work, we generalize the reinforcement learning contracted…
We present several refinements and extensions of the statistical quantum phase estimation (SQPE) framework to address some of its key practical limitations, improving its applicability to realistic cases. Recently, a family of statistical…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Many researchers have been heavily investigated on quantum phase estimation (QPE) algorithms to find the unknown phase, since QPE is the core building block of the most quantum algorithms such as the Shor's factoring algorithm, quantum…
We simulate the excited states of the Lipkin model using the recently proposed Quantum Equation of Motion (qEOM) method. The qEOM generalizes the EOM on classical computers and gives access to collective excitations based on quasi-boson…
While Quantum phase estimation (QPE) is at the core of many quantum algorithms known to date, its physical implementation (algorithms based on quantum Fourier transform (QFT)) is highly constrained by the requirement of high-precision…
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like…
Filtering is an important technique in quantum computing used for isolating or enhancing some specific states of quantum many-body systems. In this paper, we analyze the performance of filters based on the quantum phase estimation (QPE)…