QUEST
QUEST is our in-house rapid development platform. The code is written predominantly in python, allowing for rapid implementation and prototyping of new quantum chemical methods. The QUEST program is hosted on gitlab.com. At present the code is available to group members and authorised collaborators only. If you would like to initiate a collaboration please do get in touch to discuss.
The features of the program reflect our research interests and new capabilities are added regularly. The present list includes
- Hartree-Fock Theory
- Kohn-Sham Density-Functional Theory
- Kohn-Sham Current-Density-Functional Theory
- Optimized Effective Potential Density-Functional Theory
- Orbital-Free Density-Functional Theory
- Moller-Plesset (MP) Perturbation Theory: MP2, MP3
- Coupled-cluster Theory: ring-CCD, ladder-CCD, CCD, CCSD, CCSD(T)
- WFT to DFT inversion techniques
- ab initio Adiabatic Connection calculations
- Time-dependent linear response theory at Hartree-Fock and Kohn-Sham levels
- Density-Functional Tight Binding
- Embedded Fragment Methods
- Real-time time-dependent theory at Hartree-Fock and Kohn-Sham levels
The code is predominantly written in Python and leverages many excellent packages including: NumPy, SciPy, Numba, MPI4Py, H5Py, Matplotlib, and Plotly. The code is tested automatically on each push and nightly for a range of python 3 environments managed through Conda, using the CI features at gitlab.com.
Other Software
DALTON / LSDALTON
The DALTON and LS-DALTON programs are well established programs for performing a wide range of quantum chemical calculations. Our group contributes to the development of these packages. To learn more see http://daltonprogram.org
London
London makes use of Gaussian London-type atomic orbitals to allow for the simulation of molecular systems in strong magnetic fields. It features a wide range of electronic structure methods that have been generalised to this context. Our group has contributed to the development of current density-functional methods in this program. To learn more see http://londonprogram.org