skip to content

Department of Chemistry

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 of our research group website 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.


NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, W Dobrautz, K Ghanem, P Jeszenszki, N Liebermann, GL Manni, AY Lozovoi, H Luo, D Ma, F Merz, C Overy, M Rampp, PK Samanta, LR Schwarz, JJ Shepherd, SD Smart, E Vitale, O Weser, GH Booth, A Alavi
– Journal of Chemical Physics
Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
G Li Manni, W Dobrautz, A Alavi
– J Chem Theory Comput
Small polarons and the Janus nature of TiO2(110)
J Chen, C Penschke, A Alavi, A Michaelides
– Physical Review B
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo.
K Ghanem, AY Lozovoi, A Alavi
– J Chem Phys
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
K Liao, XZ Li, A Alavi, A Grüneis
– npj Computational Materials
OpenMolcas: From Source Code to Insight
I Fdez Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, JJ Bao, SI Bokarev, NA Bogdanov, RK Carlson, LF Chibotaru, J Creutzberg, N Dattani, MG Delcey, SS Dong, A Dreuw, L Freitag, LM Frutos, L Gagliardi, F Gendron, A Giussani, L González, G Grell, M Guo, CE Hoyer, M Johansson, S Keller, S Knecht, G Kovačević, E Källman, G Li Manni, M Lundberg, Y Ma, S Mai, JP Malhado, PÅ Malmqvist, P Marquetand, SA Mewes, J Norell, M Olivucci, M Oppel, QM Phung, K Pierloot, F Plasser, M Reiher, AM Sand, I Schapiro, P Sharma, CJ Stein, LK Sørensen, DG Truhlar, M Ugandi, L Ungur, A Valentini, S Vancoillie, V Veryazov, O Weser, TA Wesołowski, P-O Widmark, S Wouters, A Zech, JP Zobel, R Lindh
– Journal of Chemical Theory and Computation
Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
W Dobrautz, SD Smart, A Alavi
– Journal of Chemical Physics
Similarity transformation of the electronic Schrodinger equation via Jastrow factorization
AJ Cohen, H Luo, K Guther, W Dobrautz, DP Tew, A Alavi
– The Journal of Chemical Physics
Are smooth pseudopotentials a good choice for representing short-range interactions?
P Jeszenszki, A Alavi, J Brand
– Physical Review A
Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via nonunitary similarity transformations
W Dobrautz, H Luo, A Alavi
– Physical Review B
  • 1 of 15
  • >

Research Group

Research Interest Group

Telephone number

01223 762877

Email address