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The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…

Quantum Physics · Physics 2007-05-23 Alán Aspuru-Guzik , Anthony D. Dutoi , Peter J. Love , Martin Head-Gordon

The quantum-phase-estimation algorithm (QPEA) is widely used to find estimates of unknown phases. The original algorithm relied on an input state in a uniform superposition of all possible bit strings. However, it is known that other input…

Quantum Physics · Physics 2025-05-05 Joseph G. Smith , Crispin H. W. Barnes , David R. M. Arvidsson-Shukur

A major thrust in quantum algorithm development over the past decade has been the search for the quantum algorithms that will deliver practical quantum advantage first. Today's quantum computers - and even early fault-tolerant quantum…

Quantum Physics · Physics 2025-01-22 Guoming Wang , Daniel Stilck França , Gumaro Rendon , Peter D. Johnson

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…

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 Physics · Physics 2022-02-04 Lin Lin , Yu Tong

Traditional algorithms for simulating quantum computers on classical ones require an exponentially large amount of memory, and so typically cannot simulate general quantum circuits with more than about 30 or so qubits on a typical PC-scale…

The Quantum Phase Difference Estimation (QPDE) algorithm, as an extension of the Quantum Phase Estimation (QPE), is a quantum algorithm designed to compute the differences of two eigenvalues of a unitary operator by exploiting the quantum…

Quantum Physics · Physics 2026-04-14 Boni Paul , Sudhindu Bikash Mandal , Kenji Sugisaki , B. P. Das

Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects…

Recent progress in quantum computing is paving the way for the realization of early fault-tolerant quantum computers. To maximize the utility of these devices, it is important to develop quantum algorithms that match their capabilities and…

Quantum Physics · Physics 2023-10-02 Gumaro Rendon , Peter D. Johnson

Quantum Phase Estimation (QPE) stands as a pivotal quantum computing subroutine that necessitates an inverse Quantum Fourier Transform (QFT). However, it is imperative to recognize that enhancing the precision of the estimation inevitably…

Quantum Physics · Physics 2023-11-09 Chen-Yu Liu , Chu-Hsuan Abraham Lin , Kuan-Cheng Chen

Quantum Computing allows, in principle, the encoding of the exponentially scaling many-electron wave function onto a linearly scaling qubit register, offering a promising solution to overcome the limitations of traditional quantum chemistry…

Quantum Physics · Physics 2025-10-21 C. Feniou , O. Adjoua , B. Claudon , J. Zylberman , E. Giner , J. -P. Piquemal

Quantum phase estimation plays a central role in quantum simulation as it enables the study of spectral properties of many-body quantum systems. Most variants of the phase estimation algorithm require the application of the global unitary…

Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…

A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…

Quantum Physics · Physics 2023-11-08 Guoming Wang , Daniel Stilck França , Ruizhe Zhang , Shuchen Zhu , Peter D. Johnson

Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…

Chemical Physics · Physics 2023-10-18 Joel Bierman , Yingzhou Li , Jianfeng Lu

Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…

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 Physics · Physics 2013-06-12 Hamed Ahmadi , Chen-Fu Chiang

The quantum algorithm of Quantum Phase Estimation (QPE) was implemented to make the maximum use of GPU emulation with cuQuantum and CUDA Toolkit by NVIDIA. The input and output were handled by HDF5 to make the process as easy as possible.…

Quantum Physics · Physics 2025-07-24 Takaki Akiba , Youhi Morii

The phase estimation algorithm is a powerful quantum algorithm with applications in cryptography, number theory, and simulation of quantum systems. We use this algorithm to simulate the time evolution of a system of two spin-1/2 particles…

Quantum Physics · Physics 2021-05-12 Scott Johnstun , Jean-François Van Huele

In this paper, we implement a quantum algorithm -on IBM quantum devices, IBM QASM simulator and PPRC computer cluster -to find the energy values of the ground state and the first excited state of a particle in a finite square-well…

Quantum Physics · Physics 2021-08-18 Sina Shokri , Shahnoosh Rafibakhsh , Faezeh Pooshgan , Rita Faeghi