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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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Quasi-degenerate perturbation theory using matrix product states.
S Sharma, G Jeanmairet, A Alavi – The Journal of chemical physics (2016) 144, 034103
Stochastic Multiconfigurational Self-Consistent Field Theory.
RE Thomas, Q Sun, A Alavi, GH Booth – Journal of Chemical Theory and Computation (2015) 11, 5316
An excited-state approach within full configuration interaction quantum Monte Carlo
NS Blunt, SD Smart, GH Booth, A Alavi – The Journal of chemical physics (2015) 143, 134117
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 (2015) 143, 102601
Krylov-Projected Quantum Monte Carlo Method
NS Blunt, A Alavi, GH Booth – Phys Rev Lett (2015) 115, 050603
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application.
NS Blunt, SD Smart, JA Kersten, JS Spencer, GH Booth, A Alavi – The Journal of chemical physics (2015) 142, 184107
Theory and Practice: Bulk Synthesis of CB and its H- 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 (2015) 54, 5919
Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo
LR Schwarz, GH Booth, A Alavi – Physical Review B - Condensed Matter and Materials Physics (2015) 91, ARTN 045139
AccurateCalculation of Ionization Potentials of the First-Row Transition Metals with the Configuration-Interaction Quantum Monte Carlo Technique
RE Thomas, GH Booth, A Alavi – Phys Rev Lett (2015) 114, 033001
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo.
RE Thomas, D Opalka, C Overy, PJ Knowles, A Alavi, GH Booth – The Journal of chemical physics (2015) 143, 054108
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Research Group

Research Interest Group

Telephone number

01223 762877

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