| 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 | 977 | 2018 |
| 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), 054106, 2009 | 720 | 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 | 560 | 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), 041103, 2010 | 389 | 2010 |
| 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 | 349 | 2020 |
| 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 | 205 | 2022 |
| 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), 084104, 2011 | 168 | 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), 174104, 2010 | 146 | 2010 |
| Full configuration interaction perspective on the homogeneous electron gas JJ Shepherd, G Booth, A Grüneis, A Alavi Physical Review B 85 (8), 081103, 2012 | 136 | 2012 |
| 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 86 (3), 035111, 2012 | 135 | 2012 |
| 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 | 132 | 2011 |
| Linear-scaling and parallelisable algorithms for stochastic quantum chemistry GH Booth, SD Smart, A Alavi Molecular Physics 112 (14), 1855-1869, 2014 | 124 | 2014 |
| 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), 244101, 2012 | 118 | 2012 |
| 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), 244117, 2014 | 111 | 2014 |
| 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 | 107 | 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), 184107, 2015 | 107 | 2015 |
| 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), 024112, 2011 | 107 | 2011 |
| 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), 134117, 2015 | 101 | 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 | 96 | 2014 |
| Taming the first-row diatomics: A full configuration interaction quantum Monte Carlo study D Cleland, GH Booth, C Overy, A Alavi Journal of chemical theory and computation 8 (11), 4138-4152, 2012 | 96 | 2012 |
Andreas GrüneisVienna University of TechnologyVerifierad e-postadress på tuwien.ac.at
