Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
D Nagy, P Reinholdt, PWK Jensen… - The Journal of …, 2024 - ACS Publications
We test the performance of the polarizable embedding variational quantum eigensolver self-
consistent field (PE-VQE-SCF) model for computing electric field gradients with comparisons …
consistent field (PE-VQE-SCF) model for computing electric field gradients with comparisons …
Vibronic Structure of the UV/Visible Absorption Spectra of Phenol and Phenolate: A Hybrid Density Functional Theory─ Doktorov's Quantum Algorithm Approach
R Olarte Hernandez, A Soldera… - The Journal of Physical …, 2024 - ACS Publications
The Doktorov's quantum algorithm has been enacted in combination with time-dependent
density functional theory (TD-DFT) to simulate the vibronic structure of the UV/visible …
density functional theory (TD-DFT) to simulate the vibronic structure of the UV/visible …
Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator
R Olarte Hernandez, B Champagne… - The Journal of Physical …, 2024 - ACS Publications
In this work, a direct quantum implementation of the Doktorov formulas for calculating the
vibronic spectrum of molecules under the harmonic approximation is presented. It is applied …
vibronic spectrum of molecules under the harmonic approximation is presented. It is applied …
Self-consistent Quantum Linear Response with a Polarizable Embedding environment
Quantum computing presents a promising avenue for solving complex problems, particularly
in quantum chemistry, where it could accelerate the computation of molecular properties and …
in quantum chemistry, where it could accelerate the computation of molecular properties and …