Welcome to the home of QUantum Electronic Structure Techniques (QUEST) group at the University of Nottingham UK.
Our research focusses on the development of new approaches in electronic structure theory.
Our in-house code QUEST has been designed for molecular electronic structure calculations, with emphasis on density-functional methods. Present capabilities include:
- Gaussian and London-Gaussian atomic orbital basis set calculations
- 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 Method
- Real-time time-dependent theory at Hartree-Fock and Kohn-Sham levels
- Quantum Monte Carlo: VMC and DMC
