Publications by authors named "Marcus T Lexander"
J Chem Theory Comput
October 2024
Article Synopsis
- Analytical gradients of potential energy surfaces are crucial for optimizing molecular geometry and conducting molecular dynamics simulations in quantum chemistry.!
- The paper derives expressions for ground state analytical gradients in the context of quantum electrodynamics coupled cluster theory and introduces a Cholesky-based implementation for the coupled cluster singles and doubles model.!
- Performance timings are discussed, showcasing the effectiveness of the implementation, along with examples of optimized geometries that illustrate how strong coupling affects molecular orientation.
