Publications 2015

 

N.S. Blunt, A. Alavi, G.H. Booth
Krylov-projected quantum Monte Carlo
Physical Review Letters 115, 050603 (2015)

 

N.S. Blunt, S.D. Smart, G.H. Booth, A. Alavi
An excited-state approach within full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics 143, 134117 (2015)

 

N.S. Blunt, S.D. Smart, J.A.F. Kersten, J.S. Spencer, G.H. Booth, A. Alavi
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
The Journal of Chemical Physics 142, 184107 (2015)

 

O. Gunnarsson, T. Schäfer, J. P. F. LeBlanc, E. Gull, J. Merino, G. Sangiovanni, G. Rohringer, A. Toschi
Fluctuation Diagnostics of the Electron Self-Energy: Origin of the Pseudogap Physics
Physical Review Letter 114, 236402 (2015) 

 

T.C. King, P.D. Matthews, H. Glass, J.A. Cormack, J.P. Holgado, M. Leskes, J.M. Griffin, O.A. Scherman, P.D. Barker, C.P. Grey, S.E. Dutton, R.M. Lambert, G. Tustin, A. Alavi, D.S. Wright
Theory and Practice: Bulk Synthesis of C3B and its H2- and Li-Storage Capacity
Angewandte Chemie 127, 6017-6021 (2015)

 

A. Michaelides, T. Martinez, A. Alavi, G. Kresse, F. Manby
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces
The Journal of Chemical Physics 143, 102601 (2015)

 

L.R. Schwarz, G.H. Booth, A. Alavi
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

Physical Review B 91, 045139 (2015)

 

S. Sharma, A. Alavi
Multireference linearized Coupled Cluster theory with Matrix Product States
Journal of Chemical Physics 143, 102815 (2015)

 

R.E. Thomas, G.H. Booth, A. Alavi
Accurate ab initio calculation of ionization potentials of the first-row transition
metals with the configuration-interaction quantum Monte Carlo technique

Physical Review Letters 114, 033001 (2015)

 

R.E. Thomas, D. Opalka, C. Overy, P.J. Knowles, A. Alavi, G.H. Booth
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics 143, 054108 (2015)

 

R.E. Thomas, Q. Sun, A. Alavi, G.H. Booth
Stochastic Multiconfigurational Self-Consistent Field Theory
Journal of Chemical Theory and Computation 11, 5316-5325 (2015)

 

K. Vogiatzis, G. Manni, S. Stoneburner, D. Ma, L. Gagliardi
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
Journal of Chemical Theory and Computation 11, 3010-3021 (2015)

 

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