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

Recent Publications

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods
Recently we presented the first RT-TDCDFT implementation allowing application of current density-functional theory to excitations in strong magnetic fields
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Optimizing Molecular Geometries in Strong Magnetic Fields
A new efficient implementation of molecular gradients in strong magnetic fields is presented. Including the first-ever implementation of CDFT analytic gradients.
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Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method
We present an all electron implementation of orbital-free density-functional theory with a robust Trust-Region IMage (TRIM) optimization approach.
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Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
We propose a scheme for analysing magnetically induced currents in 3D molecular systems.
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