Alavi Group :: Publications

Full Configuration Interaction perspective on the Homogeneous Electron Gas, James Shepherd, George Booth, Andreas Grueneis and Ali Alavi , Phys. Rev. B, 85 , 081103 (2012).

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set, Andreas Grueneis, George Booth, James Spencer, Ali Alavi and Georg Kresse, J. Chem. Th. Comput., 7 , 2780-2785, (2011).

Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods, George Booth, Deidre Cleland, Alex Thom, and Ali Alavi, J. Chem. Phys., 135 , 084104, (2011).

A study of electron affinites using the initiator approach to full configuration interaction quantum Monte Carlo, Deidre Cleland, George Booth, and Ali Alavi, J. Chem. Phys., 134 , 024112, (2011).

Dispersion interactions between semiconducting wires , Alston Misquitta, James Spencer, Anthony Stone, and Ali Alavi, Phys. Rev. B, 82 , 075312, (2010).

Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials , G.H. Booth, and Ali Alavi, J. Chem. Phys., 132 , 174104 (2010).

Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110) , E. Davidson, A. Alavi and A. Michaelides , Phys. Rev. B , 81 , 153410, (2010)

Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces , X-Z Li, M. I. J. Probert, A. Alavi, and A. Michaelides , Phys. Rev. Lett., 104 , 066102, (2010)

Survival of the Fittest: Accelerating convergence in full configuration-interaction Quantum Monte Carlo , Deidre Cleland, G.H. Booth, and Ali Alavi, J. Chem. Phys., 132 , 041103, (2010).

Fermion Monte Carlo without fixed nodes: a Game of Life, death and annihilation in Slater Determinant space , G.H. Booth, A.J.W. Thom and Ali Alavi, J. Chem. Phys., 131 , 054106, (2009).

Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential James Spencer and Ali Alavi, Physical Review B, 77 193110 (2008)

Electron correlation from path resummations: the double-excitation star Alex Thom, George Booth, Ali Alavi , Physical Chemistry Chemical Physics, 10 652-657 (2008)

Dipole amplification: a new principle for the self-assembly of asymmetric monomers on metal surfaces Owain Vaughan, Ali Alavi, Federico Williams, Richard Lambert , Angewandte Chemie (Int. Ed.), 47 2422-2426 (2008)

Structural surface investigations of cerium-zirconium mixed oxide nanocrystals with enhanced reducibility, J.C. Hernandez, A.B. Hungria, J.A. Perez-Omil, S. Trasobares, S. Bernal, P.A. Midgley, A. Alavi, J.J. Calvino, J. Phys. Chem. C, 111 9001-9004, (2007)

Vibrational frequencies of CO on Pt(111) in electric field: a periodic DFT study, A.Y. Lozovoi and Ali Alavi, J. Electroanalytical Chemistry, 607 , 140-146, (2007)

Stochastic perturbation theory Alex Thom and Ali Alavi , Phys. Rev. Lett, 99 , 143001, (2007)

Hydrogen Absorbtion in bulk BC_3: a first-principles study Changjun Zhang and Ali Alavi , J. Chem. Phys. 127 , 214704, (2007)

Path resummations and the Fermion sign problem, Ali Alavi and Alex Thom, Lect. Notes Phys, 703 , 685-704, (2006)

Ab initio simulation of carbon clustering on an Ni(111) surface: A model of the poisoning of nickel-based catalysts, G. Kalibaeva, R. Vuilleumier, S. Meloni, A. Alavi, G. Ciccotti, R. Rosei, J Phys Chem B, 110 , 3638-3646, (2006)

A first-principles investigation of LiNH2 as a hydrogen-storage material: Effects of substitutions of K and Mg for Li, C.J. Zhang, A. Alavi, J Phys Chem B, 110 , 7139-7143, (2006).

First-principles calculations of superabundant vacancy formation in metal hydrides, Changjun Zhang and Ali Alavi , J. Am. Chem. Soc 127, 9808-9817, (2005).

Quantum diffusion of hydrogen and isotopes in metals, Matthew Dyer, Changjun Zhang and Ali Alavi , Chem. Phys. Chem. 6, 1-6 (2005).

A comparison of Hartree-Fock and exact solutions of a model two-electron system, David Thompson and Ali Alavi , J. Chem. Phys. 122 , 124107, (2005).

Ab initio calculations on the oxidation of NiAl , Michael W. Finnis, Alexander Lozovoi and Ali Alavi, Annual Reviews of Materials Research 35 , 167-207, (2005).

A combinatorial approach to the electron correlation problem , Alex Thom and Ali Alavi, J. Chem. Phys. 123 , 204106 , (2005).

Quantum delocalisation of Hydrogen in the Li₂NH crystal , Changjun Zhang, Matthew Dyer and Ali Alavi, J. Phys. Chem. B 109 , 22089 , (2005).

Electron correlation in a hard-spherical external potential: Wigner molecule formation and hybridisation, David Thompson and Ali Alavi , Phys. Rev. B 69, 201302, (2004).

Entropy of H₂O wetting layers, Peter Feibelman and Ali Alavi , J. Phys. Chem. B 108, 14362-14367, (2004).

Ammonium cyanate: a DFT study of crystal structure, rotational barriers, and vibrational spectrum, Ali Alavi, R.J.C. Brown, S. Habershon, K.D.M. Harris, and R.L. Johnston, , Mol. Phys. 102, 869-876, (2004).

Field Evaporation from first-principles, C.G. Sanchez, A.Y. Lozovoi and Ali Alavi , Mol. Phys. 102, 1045-1056, (2004).

Reconstruction of charged surfaces: general trends and a case study of Pt(110) and Au(110), Alexander Lozovoi and Ali Alavi, Phys. Rev. B 68 , 245416, (2003).

Adsorption energies and geometries of phenol on the (111) surface of Ni: an ab initio study , Luigi Delle Site, Ali Alavi and C.F. Abrams , Phys. Rev. B 67 , 193406, (2003).

Structural and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{111}, A. Michaelides, M-L Bouquet, P. Sautet, A. Alavi, and D.A. King , Chem. Phys. Lett., 367 , 344, (2003).

General linear relationships between activation energies and enthalpy changes for reactions at surfaces , A. Michaelides, Z-P Liu, C.J. Zhang, Ali Alavi, D.A. King and P. Hu , J. Am. Chem. Soc., 125 , 3704, (2003).

Evaluation of diffusion mechanisms in NiAl by embedded-atom and first-principles calculations , Yuri Mishin, A.Y. Lozovoi and Ali Alavi , Phys. Rev. B, 67 , 014201, (2003).

Different surface chemistries of water on Ru(0001): from monolayer adsorption to partially dissociated bilayers , Angelos Michaelides, Ali Alavi and D. A. King , J. Am. Chem. Soc., 125 , 2746, (2003).

New insight into ethylene epoxidation on two oxidized Ag{111} surfaces , M-L Bouquet, A. Michaelides, D Loffreda, Ali Alavi and D. A. King , J. Am. Chem. Soc., 125 , 5620, (2003).

Where do the H atoms reside in PdH_x systems? R. Caputo and Ali Alavi , Mol. Phys., 101 , 1781, (2003).

Resolution of an ancient surface science anomaly: Work function change induced by N adsorption on W{100} , A. Michaelides, P. Hu, M.-H. Lee, A. Alavi and D.A. King , Phys. Rev. Lett. 90 , 246103, (2003).

Experimental and computational evidence for partial dissociation of water on flat MgO(100) surfaces , Y.D. Kim, R.M. Lynden-Bell, Ali Alavi, J. Stultz and D.W. Goodman, Chem. Phys. Letters, 352 , 318-322, (2002).

Structures of water monolayers adsorbed on MgO: an ab initio study, R.M. Lynden-Bell, L. Delle Site and Ali Alavi, Surf. Sci., 496 , L1-L6, (2002).

Electron energy-loss near-edge shape as a probe to investigate the stabilization of yttria-bases zirconia, S. Ostanin, A.J. Craven, D.W. McComb, D. Vlachos, A. Alavi, A.T. Paxton, and M.W. Finnis, Phys. Rev. B., 65 , 224109, (2002).

Polymers near metal surfaces: Selective adsorption and global conformations , L. Delle Site, C. Abrams, Ali Alavi, and K. Kremer , Phys. Rev. Lett., 89 , 156103, (2002).

Catalytic role of gold in gold-based catalysts: a density functional study of the CO oxidation on gold , Zhi-pan Liu, Peijun Hu and Ali Alavi , J. Am. Chem. Soc., 124 , 14770, (2002).

Two electrons in a hard spherical box: an exact diagonalization study , David Thompson and Ali Alavi, Phys. Rev. B., 66 , 235118, (2002).

Computed vibrational frequencies in ammonium fluoride crystals. A. Alavi, R.M. Lynden-Bell and R.J.C. Brown, J. Raman Spectroscopy, 32, 996-999, (2001).
A density functional theory study of carbon monoxide oxidation on Cu₃Pt (111) alloy surface: Comparison with the reactions on Pt(111) and Cu(111) . C.Z. Zhang, R.J. Baxter, P. Hu, A. Alavi and M.H. Lee, J. Chem. Phys., 115, 5272-5277, (2001).
Ab initio simulation of charged slabs at constant chemical potential. ,Alexander Y. Lozovoi, Ali Alavi, J. Kohanoff, and R. M. Lynden-Bell, J. Chem. Phys., 115, 1661-1669, (2001).
Surface energy and the early stages of oxidation of NiAl(110). ,Alexander Y. Lozovoi, Ali Alavi, M.W. Finnis, Computer Physics Communications, 137, 174-194, (2001).
Insight into electron-mediated reaction mechanisms: Catalytic CO oxidation on a ruthenium surface, C.J. Zhang, P. Hu and Ali Alavi, J. Chem. Phys., 114, 8113, (2001).
Mechanism for the high reactivity of CO oxidation on a ruthenium-oxide, Zhi-Pan Liu, P. Hu and Ali Alavi, J. Chem. Phys., 114, 5956, (2001).

Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia, S. Ostanin, A. J. Craven, D. W. McComb, D. Vlachos, A. Alavi, M. W. Finnis, and A. T. Paxton, Phys. Rev. B., 62, 14728-14735, (2000).
Two Interacting Electrons in a Box: an Exact Diagonalisation Study, Ali Alavi, J. Chem. Phys. 113, 7735-7745, (2000).
Equilibrium and adhesion of Nb/sapphire: Effect of oxygen partial pressure . I. Batirev, A. Alavi, M.W. Finnis, Phys. Rev. B, 62, 4, (2000).
Surface stoichiometry and the initial oxidation of NiAl(110). ,Alexander Y. Lozovoi, Ali Alavi, M.W. Finnis, Phys. Rev. Letters, 85, 610, (2000).
A density functional theory study of CO oxidation on Ru(0001) at low coverage. ,C.J. Zhang, P. Hu and Ali Alavi, J. Chem. Phys., 112, 10564, (2000).
First principles simulation of a ceramic/metal interface with misfit, R. Benedek, A. Alavi, D.N. Seidman, L.H. Yang, D.A Muller, C. Woodward, Phys. Rev. Letters 84, 3362, (2000).
Pathway for reorientation in ammonium fluoride. A. Alavi, R.M. Lynden-Bell and R.J.C. Brown, Chem. Phys. Letters 320, 487, (2000).
Point defects in NiAl under pressure, Alexander Y. Lozovoi, Ali Alavi, Pavel A. Korzhavyi, and Michael W. Finnis, Prop. Complex Inorganic Solids, 2, 439, (2000).
Structure and spectroscopy of a monolayer of water on MgO (100), Luigi Delle Site, Ali Alavi and Ruth Lynden-Bell, J. Chem. Phys., 113, 3344-3350, (2000).
Computation of electronic chemical potentials using electronic free energy functionals, R. Vuilleumier, M. Sprik and Ali Alavi, J. Molec. Struc. TheoChem, 510,343-353, (2000).

First-principles calculation of ideal cleavage energy of bulk Nb(111)/alumina(0001) interfaces, I.G. Batirev, A. Alavi, M.W. Finnis and T. Deutsch, Phys. Rev. Letters 82, 1510-1513, (1999)
Displacement and distortion of the ammonium ion in reorientational transition states of ammonium chloride and ammonium fluoride. A. Alavi, R.M. Lynden-Bell and R.J.C. Brown, J. Chem. Phys., 110, 5861-5865, (1999).
Electrostatic properties of water molecules in condensed phases, L. Delle Site, A. Alavi and R.M. Lynden-Bell, Mol. Phys., 96, 1683, (1999).
Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation, A. Michaelides, P.Hu and A. Alavi, J. Chem. Phys., 111, 1343-1345, (1999).
Pressure induced isostructural transition in Al-rich NiAl Alloys, Ali Alavi, Alexander Yu Lozovoi and M.W. Finnis, Phys. Rev. Letters, 83, 979-982, (1999).
A general mechanism for CO oxidation on close-packed transition metal surfaces, C.J. Zhang, P. Hu and A. Alavi, J. Am. Chem. Soc, 121, 7931, (1999).
Interatomic Potentials and Electronic Structure at a Polar Ceramic/Metal Interface:{222}MgO/Cu, R. Benedek, D.N. Seidman, M. Minkoff, L.H. Yang and A. Alavi, Phys. Rev. B. 60, 16094-16102 (1999).
Ab initio calculations on the Al₂O₃(0001) surface , I. Batyrev, A. Alavi, M.W. Finnis , Faraday Discussions, 1999, No.114, pp.33-43

CO oxidation on Pt(111): an ab initio density functional theory study, A. Alavi, P. Hu, T. Deutsch, P.L. Silvestrelli and J. Hutter, Phys. Rev. Letters, 80, 3650-3653, (1998).
Psi_k Newsletter highlights article. Reaction pathway of CO oxidation on Pt(111) from ab initio density functional theory, A. Alavi, P. Hu, T. Deutsch, P.L. Silvestrelli and J. Hutter, Psik newletter, June (1998).
An ab initio and neutron diffraction study of ammonium chloride A. Alavi, R.M. Lynden-Bell, P.A. Willis, I.P. Stevenson and R.J.C. Brown, Can. J. Chem. 76, 1581-87, (1998).
What is the nature of the A-phase of Solid Hydrogen? A. Alavi Phil. Trans. R. Soc. Lond A, 356, 263-266, (1998).

Electronic conductivity calculation in ab-initio simulations of metals. Application to liquid sodium P.L. Silvestrelli, A. Alavi and M. Parrinello Phys. Rev. B, 55, 15515 (1997).
Structural, dynamical electronic and bonding properties of laser-heated silicon: an ab-initio Molecular Dynamics study P.L. Silvestrelli, A. Alavi, M. Parrinello and D. Frenkel Phys. Rev. B, 56, 3806-3812, (1997).
Polarisation and metallic behaviour in dense hydrogen A. Alavi in `Simple Systems at High Pressures and Temperatures: Theory and Experiment', ed. Jorge Kohanoff and Paul Loubeyre, Trieste, July 1997.

Hot electrons and the approach to metallic behaviour in K_x(KCl)_1-x P.L. Silvestrelli, A. Alavi, M. Parrinello and D. Frenkel Euro. Phys. Letters, 33, 551, (1996).
Nonmetal-metal transition in metal-molten salt solutions P.L. Silvestrelli, A. Alavi, M. Parrinello and D. Frenkel Phys. Rev. B, 53, 12750 (1996).
Ab initio Molecular Dynamics Simulation of Laser Melting of Silicon P. Silvestrelli, A. Alavi, M. Parrinello and D. Frenkel Phys. Rev. Letters, 77, 3149 (1996).