52 citations · 73 across the 3 of their papers we have counts for
3 papers
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…
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…
ReaxFF Reactive Force Field Development for Cu/Si Systems and application to Copper Cluster Formation During Cu Diffusion Inside Silicon
Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Jonathan E. Mueller +2
Transition metal impurities such as nickel, copper, and iron, in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits a…