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By including phonon-assisted transitions within plane-wave DFT methods for calculating the X-ray absorption spectrum (XAS) we obtain the Al K-edge XAS at 300 K for two Al$_2$O$_3$ phases. The 300 K XAS reproduces the pre-edge peak for…

Materials Science · Physics 2022-06-29 Angela F. Harper , Bartomeu Monserrat , Andrew J. Morris

The accumulation of noise in quantum computers is the dominant issue stymieing the push of quantum algorithms beyond their classical counterparts. We do not expect to be able to afford the overhead required for quantum error correction in…

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,…

Quantum Physics · Physics 2025-10-03 Calvin Ku , Yu-Cheng Chen , Alice Hu , Min-Hsiu Hsieh

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be…

Applied Physics · Physics 2025-04-25 Ming Du , Mark Wolfman , Chengjun Sun , Shelly D. Kelly , Mathew J. Cherukara

Quantum Phase Estimation (QPE) is a cornerstone algorithm in quantum computing, with applications ranging from integer factorization to quantum chemistry simulations. However, the resource demands of standard QPE, which require a large…

Quantum Physics · Physics 2026-03-24 Alok Shukla , Prakash Vedula

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…

Quantum Physics · Physics 2019-03-19 Hamed Mohammadbagherpoor , Young-Hyun Oh , Anand Singh , Xianqing Yu , Andy J. Rindos

X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…

Simulation of spectra of x-ray absorption spectroscopy (XAS) at the L-edge is a well-established and reliable computational tool that, in combination with experimental measurements, reveals details about the local electronic structure and…

Materials Science · Physics 2021-07-29 Johann Lueder

Using well-calibrated experimental data we validate theoretical X-ray absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) calculations for titanium (Ti), titanium oxide (TiO), and titanium dioxide (TiO$_2$) at the Ti…

We present a novel method for measuring the lags of (weak) variability components in neutron-star and black-hole low-mass X-ray binaries (LMXBs). For this we assume that the power and cross spectra of these sources consists of a number of…

High Energy Astrophysical Phenomena · Physics 2023-12-07 Mariano Mendez , Valentina Peirano , Federico Garcia , Tomaso M. Belloni , Diego Altamirano , Kevin Alabarta

Quantum phase estimation (QPE) is a central algorithmic primitive that estimates eigenvalues of a Hamiltonian up to precision $\epsilon$ in Heisenberg-limited time $T=\Theta(1/\epsilon)$. Standard gate-based implementations of QPE require…

Quantum Physics · Physics 2026-05-22 Alexander Schmidhuber , Seth Lloyd

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…

Quantum Physics · Physics 2026-05-20 Amit Surana , Brandon Allen

Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…

X-ray absorption spectroscopy is a premier element-specific technique for materials characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes important information about the local chemical environment of an…

Materials Science · Physics 2019-03-27 Matthew R. Carbone , Shinjae Yoo , Mehmet Topsakal , Deyu Lu

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…

We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering…

Computational Physics · Physics 2016-01-29 K. Gilmore , John Vinson , E. L. Shirley , D. Prendergast , C. D. Pemmaraju , J. J. Kas , F. D. Vila , J. J. Rehr

Phase estimation is known to be a robust method for single-qubit gate calibration in quantum computers, while Bayesian estimation is widely used in devising optimal methods for learning in quantum systems. We present Bayesian phase…

Quantum Physics · Physics 2025-05-06 Brennan de Neeve , Andrey V. Lebedev , Vlad Negnevitsky , Jonathan P. Home

We demonstrate a new method of x-ray absorption spectroscopy (XAS) that is bulk sensitive, like traditional fluorescence yield measurements, but is not affected by self-absorption or saturation effects. This measure of XAS is achieved by…

Strongly Correlated Electrons · Physics 2015-03-13 A. J. Achkar , T. Z. Regier , H. Wadati , Y. -J. Kim , H. Zhang , D. G. Hawthorn

Quantum error mitigation (QEM) is essential for the noisy intermediate-scale quantum era, and will remain relevant for early fault-tolerant quantum computers, where logical error rates are still significant. However, most QEM methods incur…

Quantum Physics · Physics 2026-03-25 Pablo Díez-Valle , Gaurav Saxena , Jack S. Baker , Jun-Ho Lee , Thi Ha Kyaw

The first experimental demonstration of an adaptive quantum state estimation (AQSE) is reported. The strong consistency and asymptotic efficiency of AQSE have been mathematically proven [ A. Fujiwara J. Phys. A 39 12489 (2006)]. In this…