| PySCF: the Python‐based simulations of chemistry framework Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018 | 1594 | 2018 |
| The variational quantum eigensolver: a review of methods and best practices J Tilly, H Chen, S Cao, D Picozzi, K Setia, Y Li, E Grant, L Wossnig, ... Physics Reports 986, 1-128, 2022 | 939 | 2022 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 871 | 2020 |
| Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space GH Booth, AJW Thom, A Alavi The Journal of chemical physics 131 (5), 2009 | 851 | 2009 |
| Towards an exact description of electronic wavefunctions in real solids GH Booth, A Grüneis, G Kresse, A Alavi Nature 493 (7432), 365-370, 2013 | 612 | 2013 |
| Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo D Cleland, GH Booth, A Alavi The Journal of chemical physics 132 (4), 2010 | 443 | 2010 |
| Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods GH Booth, D Cleland, AJW Thom, A Alavi The Journal of chemical physics 135 (8), 2011 | 188 | 2011 |
| Natural orbitals for wave function based correlated calculations using a plane wave basis set A Grüneis, GH Booth, M Marsman, J Spencer, A Alavi, G Kresse Journal of chemical theory and computation 7 (9), 2780-2785, 2011 | 161 | 2011 |
| Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials GH Booth, A Alavi The Journal of chemical physics 132 (17), 2010 | 160 | 2010 |
| Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems JJ Shepherd, A Grüneis, GH Booth, G Kresse, A Alavi Physical Review B—Condensed Matter and Materials Physics 86 (3), 035111, 2012 | 155 | 2012 |
| Full configuration interaction perspective on the homogeneous electron gas JJ Shepherd, G Booth, A Grüneis, A Alavi Physical Review B—Condensed Matter and Materials Physics 85 (8), 081103, 2012 | 146 | 2012 |
| Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models JJ Shepherd, GH Booth, A Alavi The Journal of chemical physics 136 (24), 2012 | 130 | 2012 |
| Linear-scaling and parallelisable algorithms for stochastic quantum chemistry GH Booth, SD Smart, A Alavi Molecular Physics 112 (14), 1855-1869, 2014 | 126 | 2014 |
| A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo DM Cleland, GH Booth, A Alavi The Journal of chemical physics 134 (2), 2011 | 125 | 2011 |
| Stochastic multiconfigurational self-consistent field theory RE Thomas, Q Sun, A Alavi, GH Booth Journal of chemical theory and computation 11 (11), 5316-5325, 2015 | 120 | 2015 |
| Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application NS Blunt, SD Smart, JAF Kersten, JS Spencer, GH Booth, A Alavi The Journal of chemical physics 142 (18), 2015 | 119 | 2015 |
| Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo C Overy, GH Booth, NS Blunt, JJ Shepherd, D Cleland, A Alavi The Journal of chemical physics 141 (24), 2014 | 119 | 2014 |
| Direct comparison of many-body methods for realistic electronic Hamiltonians KT Williams, Y Yao, J Li, L Chen, H Shi, M Motta, C Niu, U Ray, S Guo, ... Physical Review X 10 (1), 011041, 2020 | 113 | 2020 |
| An excited-state approach within full configuration interaction quantum Monte Carlo NS Blunt, SD Smart, GH Booth, A Alavi The Journal of Chemical Physics 143 (13), 2015 | 111 | 2015 |
| Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer S Sharma, T Yanai, GH Booth, CJ Umrigar, GK Chan The Journal of chemical physics 140 (10), 2014 | 105 | 2014 |
Andreas GrüneisVienna University of TechnologyVerified email at tuwien.ac.at