3 papers
quant-ph2020
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…
quant-ph2020
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…
quant-ph2019
Quantum Orbital-Optimized Unitary Coupled Cluster Methods in the Strongly Correlated Regime: Can Quantum Algorithms Outperform their Classical Equivalents?
Igor O. Sokolov, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault +4
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-r…