415 citations · 1.2k across the 31 of their papers we have counts for
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Quantum simulation of battery materials using ionic pseudopotentials
Modjtaba Shokrian Zini, Alain Delgado, Roberto dos Reis +4
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons ex…
Tailgating quantum circuits for high-order energy derivatives
Jack Ceroni, Alain Delgado, Soran Jahangiri +1
To understand the chemical properties of molecules, it is often important to study derivatives of energies with respect to nuclear coordinates or external fields. Quantum algorithm…
Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
Alain Delgado, Pablo A. M. Casares, Roberto dos Reis +9
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing me…
Quantum simulation of molecules in solution
Davide Castaldo, Soran Jahangiri, Alain Delgado +1
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemist…
Differentiable quantum computational chemistry with PennyLane
Juan Miguel Arrazola, Soran Jahangiri, Alain Delgado +15
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable pro…
Variational quantum algorithm for molecular geometry optimization
Alain Delgado, Juan Miguel Arrazola, Soran Jahangiri +4
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom s…