659 citations · 4.5k across the 86 of their papers we have counts for
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Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations: Scaling up to Complex Molecular Systems
Max Rossmannek, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault +1
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powe…
Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers
Igor O. Sokolov, Panagiotis Kl. Barkoutsos, Lukas Moeller +3
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electroni…
Quantum algorithm for alchemical optimization in material design
Panagiotis Kl. Barkoutsos, Fotios Gkritsis, Pauline J. Ollitrault +3
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules t…
Quantum-optimal-control-inspired ansatz for variational quantum algorithms
Alexandre Choquette, Agustin Di Paolo, Panagiotis Kl. Barkoutsos +3
A central component of variational quantum algorithms (VQA) is the state-preparation circuit, also known as ansatz or variational form. This circuit is most commonly designed to re…
Algorithmic Error Mitigation Scheme for Current Quantum Processors
Philippe Suchsland, Francesco Tacchino, Mark H. Fischer +3
We present a hardware agnostic error mitigation algorithm for near term quantum processors inspired by the classical Lanczos method. This technique can reduce the impact of differe…
Non-adiabatic molecular quantum dynamics with quantum computers
Pauline J. Ollitrault, Guglielmo Mazzola, Ivano Tavernelli
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classical…