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Professor Ali Alavi FRS

Portrait of asa10

The work of our group is primarily focused on the electron correlation problem - namely how to compute the correlation energy for an atom, molecule, or even solid, starting from a mean-field (say Hartree-Fock) description of the system. Our approach is to combine quantum chemical ideas with stochastic (Monte Carlo) techniques, which enable us to tackle problems which are very difficult to solve use standard quantum chemical techniques alone.

We are developing Quantum Monte Carlo algorithms adapted for electronic (and more generally Fermionic) problems by working in Slater determinant spaces. The central problem which is encountered is the infamous "Fermion sign problem", which results from electronic wavefunctions having both positive and negative amplitudes. Currently we are working on a novel population dynamics algorithm which propagates walkers in Slater determinant space according to a type of "stochastic cellular automaton" obeying simple rules. The movie on the home page shows an evolving population of walkers of positive and negative sign settling on the FCI wavefunction of a nitrogen dimer in a minimal basis - an archetypal multireference system. The remarkable aspect of this dynamics is the spontaneous symmetry breaking caused by annhilation processes, allowing the exact nodal surface of the nitrogen molecule, as expressed by the CI coefficients, molecule to appear. No fixed-node approximation is applied.

Further animations of this method in action can be viewed here.




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Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory.
S Sharma, G Knizia, S Guo, A Alavi
– J Chem Theory Comput
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method
G Jeanmairet, S Sharma, A Alavi
– Journal of Chemical Physics
Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo
JAF Kersten, GH Booth, A Alavi
– The Journal of chemical physics
Quasi-degenerate perturbation theory using matrix product states.
S Sharma, G Jeanmairet, A Alavi
– The Journal of chemical physics
Stochastic Multiconfigurational Self-Consistent Field Theory.
RE Thomas, Q Sun, A Alavi, GH Booth
– Journal of Chemical Theory and Computation
An excited-state approach within full configuration interaction quantum Monte Carlo
NS Blunt, SD Smart, GH Booth, A Alavi
– The Journal of chemical physics
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces.
A Michaelides, TJ Martinez, A Alavi, G Kresse, FR Manby
– The Journal of chemical physics
Krylov-Projected Quantum Monte Carlo Method
NS Blunt, A Alavi, GH Booth
– Phys Rev Lett
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application.
NS Blunt, SD Smart, JAF Kersten, JS Spencer, GH Booth, A Alavi
– The Journal of chemical physics
Theory and Practice: Bulk Synthesis of C 3 B and its H 2 - and Li-Storage Capacity
TC King, PD Matthews, H Glass, JA Cormack, JP Holgado, M Leskes, JM Griffin, OA Scherman, PD Barker, CP Grey, SE Dutton, RM Lambert, G Tustin, A Alavi, DS Wright
– Angew Chem Int Ed Engl
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Research Group

Research Interest Group

Telephone number

01223 762877

Email address