415 citations · 1.2k across the 31 of their papers we have counts for
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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…
Universal quantum circuits for quantum chemistry
Juan Miguel Arrazola, Olivia Di Matteo, Nicolás Quesada +3
Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of in…