Development of an incremental configuration-selective VCI program

• Applicant: Professor Dr. Guntram Rauhut
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2019 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 429272401

A variational ab initio program shall be written for the efficient calculation of accurate anharmonic vibrational spectra aiming at molecules of up to 20 atoms. The key ingredients of the proposed approach are a many-body expansion of the correlation energy and a configuration selection scheme within the individual high-order terms of the expansion. This approach allows for an embarrassingly parallel implementation and thus enables the use of modern many-core architectures. As a consequence larger systems (molecules) than before can be computed in a very efficient manner. Benchmark calculations for demonstrating the performance of the new code and its application to aminoboranes based on potential energy surfaces of coupled-cluster quality conclude the proposed project.

• DFG Programme: Research Grants