1 citations · 3 across the 5 of their papers we have counts for
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eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
SpinAdaptedSecondQuantization.jl 1.0 -- A Simple and Pedagogical Approach to Symbolic Quantum Chemistry
Marcus T. Lexander, Tor S. Haugland, Federico Rossi +1
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia packag…
Realistic ab initio predictions of excimer behavior under collective light-matter strong coupling
Matteo Castagnola, Marcus T. Lexander, Henrik Koch
Experiments show that light-matter strong coupling affects chemical properties, though the underlying mechanism remains unclear. We present an ab initio quantum electrodynamics cou…
Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theory
Marcus Takvam Lexander, Sara Angelico, Eirik Fadum Kjønstad +1
Analytical gradients of potential energy surfaces play a central role in quantum chemistry, allowing for molecular geometry optimizations and molecular dynamics simulations. In str…
Strong coupling electron-photon dynamics: a real-time investigation of energy redistribution in molecular polaritons
Matteo Castagnola, Marcus T. Lexander, Enrico Ronca +1
We analyze the real-time electron-photon dynamics in long-range polariton-mediated energy transfer using a real-time quantum electrodynamics coupled cluster (RT-QED-CC) model, whic…