Related papers: Quantum algorithm for simulating resonant inelasti…
Quantum computers are increasingly accessible, yet demonstrations of physically meaningful simulations for real materials remain scarce. In our work we simulate low-energy magnetic excitations, specifically spin-wave spectra, of chromium…
A significant hurdle in the noisy intermediate-scale quantum (NISQ) era is identifying functional quantum circuits. These circuits must also adhere to the constraints imposed by current quantum hardware limitations. Variational quantum…
Taking spinon excitations in the quantum antiferromagnet CaCu2O3 as an example, we demonstrate that femtosecond dynamics of magnetic excitations can be probed by direct resonant inelastic x-ray scattering (RIXS). To this end, we isolate the…
We establish and analyse the performance and resource requirements of an end-to-end fault-tolerant quantum algorithm for computing the absorption spectrum and population dynamics of photoexcited pyrazine. The quantum circuit construction…
A Dyson map explicitly determines the appropriate basis of electromagnetic fields which yields a unitary representation of the Maxwell equations in an inhomogeneous medium. A qubit lattice algorithm (QLA) is then developed perturbatively to…
Resonant X-ray scattering (RXS) has recently become an increasingly important tool for the study of ordering phenomena in correlated electron systems. Yet, the interpretation of the RXS experiments remains theoretically challenging due to…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical technique that leverages noisy intermediate scale quantum (NISQ) hardware to obtain the minimum eigenvalue of a model Hamiltonian. VQE has so far been used to simulate…
An easily accessible method is presented that permits to calculate spectra involving atomic multiplets relevant to X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS) experiments. We present specific examples…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Variational quantum algorithms hold the promise to address meaningful quantum problems already on noisy intermediate-scale quantum hardware. In spite of the promise, they face the challenge of designing quantum circuits that both solve the…
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale…
We present a non-perturbative, divergence-free series expansion of Green's functions using effective operators. The method is especially suited for computing correlators of complex operators as a series of correlation functions of simpler…
We analyze resonant inelastic x-ray scattering (RIXS) at the Cu K edge in a typical orbital-ordered compound KCuF3 on the basis of a microscopic theory. Spectral shape and its dependence on polarization direction and momentum transfer of…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
We present a theoretical investigation of the origin of Raman-like and fluorescencelike (FL) features of resonant inelastic x-ray scattering (RIXS) spectra. Using a combination of local-density approximation + dynamical mean-field theory…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Understanding the excitations of quantum materials is essential for unraveling how their microscopic constituents interact. Among these, particle-hole excitations form a particularly important class, as they govern fundamental processes…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…