14 citations · 15 across the 4 of their papers we have counts for
4 papers
Quantum algorithm for simulating resonant inelastic X-ray scattering in battery materials
Ignacio Loaiza, Alexander Kunitsa, Stepan Fomichev +9
Resonant inelastic X-ray scattering (RIXS) is the workhorse experimental technique for probing the structural degradation of higher-capacity cathode materials. However, the interpr…
Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response Framework
Juliane H. Fuglsbjerg, Peter Reinholdt, Erik Kjellgren +4
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra pr…
Subspace methods for the simulation of molecular response properties on a quantum computer
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg +4
We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type me…
Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
Juliane H. Fuglsbjerg, Dániel Nagy, Hans Jørgen Aa. Jensen +1
In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (S…