Publications

List of Publications

2017

O. Gunnarsson, G. Rohringer, T. Schäfer, G. Sangiovanni, A. Toschi
Breakdown of Traditional Many-Body Theories for Correlated Electron
Physical Review Letters 119, 056402 (2017)

L. R. Schwarz, A. Alavi, G.H. Booth
Projector Quantum Monte Carlo Method for Nonlinear Wave Functions
Physical Review Letters 118, 176403 (2017)

S. Sharma, A.A. Holmes, G. Jeanmairet, A. Alavi, C.J. Umrigar
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
Journal of Chemical Theory and Computation 13, 1595-1604 (2017)

S. Sharma, G. Knizia, S. Guo, A. Alavi
Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
Journal of Chemical Theory and Computation 13, 488-498 (2017)

Ch. Große, P. Merino, A. Rosławska, O. Gunnarsson, K. Kuhnke, K. Kern
Submolecular Electroluminescence Mapping of Organic Semiconductors
ACS Nano 11, 1230-1237 (2017)

G. Jeanmairet, S. Sharma, A. Alavi
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method
The Journal Journal of Chemical Physics 146, 044107 (2017)

2016

T. Schäfer, S. Ciuchi, M. Wallerberger, P. Thunström, O. Gunnarsson, G. Sangiovanni, G. Rohringer, A. Toschi
Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint
Physical Review B 94, 235108 (2016)

J.A.F. Kersten, G.H. Booth, A. Alavi
Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo
The Journal of Chemical Physics 145, 054117 (2016)

O. Gunnarsson, T. Schäfer, J. P. F. LeBlanc, J. Merino, G. Sangiovanni, G. Rohringer, A. Toschi
Parquet decomposition calculations of the electronic self-energy
Physical Review B 93, 245102 (2016)

C. Große, O. Gunnarsson, P. Merino, K. Kuhnke, K. Kern
Nanoscale Imaging of Charge Carrier and Exciton Trapping at Structural Defects in Organic Semiconductors
Nano Letters 16, 2084-2089 (2016)

G. Li Manni, S.D. Smart, A. Alavi
Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo
within a Super-CI Framework, with Application to Challenging Metal- Porphyrins
Journal of Chemical Theory and Computation 12, 1245–1258 (2016)

J. Merino, O. Gunnarsson, G. Kotliar
Self-energy behavior away from the Fermi surface in doped Mott insulators
Journal of Physics: Condensed Matter 28, 045501 (2016)

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)

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)

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

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

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

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)

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)

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) 

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)

2014

C. Overy, G.H. Booth, N.S. Blunt, J.J. Shepherd, D. Cleland, A. Alavi
Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo
Journal of Chemical Physics 141, 244117 (2014)
doi: 10.1063/1.4904313

J. Merino and O. Gunnarsson
Pseudogap and singlet formation in organic and cuprate superconductors
Physical Review B 89, 245130 (2014)

Y. Lu, M. Höppner, O. Gunnarsson, M.W. Haverkort
Efficient real-frequency solver for dynamical mean-field theory
Physical Review B 90, 085102 (2014)


 
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