A unified framework for quantum chemistry beyond the Born-Oppenheimer approximation

Manby, Frederick R (Principal Investigator)

School of Chemistry

2 Article (Academic Journal)

2 results

2020
Coupling electrons and vibrations in molecular quantum chemistry
Dresselhaus, T., Bungey, C. B. A., Knowles, P. J. & Manby, F. R., 4 Dec 2020, (E-pub ahead of print) In: Journal of Chemical Physics. 153, 14 p., 214114.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
File
56 Downloads (Pure)
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing
Sibaev, M., Polyak, I., Manby, F. R. & Knowles, P. J., 28 Sept 2020, In: Journal of Chemical Physics. 153, 12, 15 p., 124102.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
File
9 Citations (Scopus)

165 Downloads (Pure)