Improved stochastic multireference perturbation theory for correlated systems with large active spaces

References

• G.H. Booth, A. Grüneis, G. Kresse and A. Alavi, Nature 493, 365 (2012). doi:10.1038/nature11770.
   PubMed Web of Science ®Google Scholar
• G.H. Booth, A.J.W. Thom and A. Alavi, J. Chem. Phys. 131, 054106 (2009). doi:10.1063/1.3193710.
   PubMed Web of Science ®Google Scholar
• J.S. Spencer, N.S. Blunt and W.M. Foulkes, J. Chem. Phys. 136, 054110 (2012). doi:10.1063/1.3681396.
   PubMed Web of Science ®Google Scholar
• D. Cleland, G.H. Booth and A. Alavi, J. Chem. Phys. 132, 041103 (2010). doi:10.1063/1.3302277.
   PubMed Web of Science ®Google Scholar
• N.S. Blunt, S.D. Smart, G.H. Booth and A. Alavi, J. Chem. Phys. 143, 134117 (2015). doi:10.1063/1.4932595.
   PubMed Web of Science ®Google Scholar
• R.E. Thomas, G.H. Booth and A. Alavi, Phys. Rev. Lett. 114, 033001 (2015). doi:10.1103/PhysRevLett.114.033001.
   PubMedGoogle Scholar
• F.R. Petruzielo, A.A. Holmes, H.J. Changlani, M.P. Nightingale and C.J. Umrigar, Phys. Rev. Lett.109, 230201 (2012). doi:10.1103/PhysRevLett.109.230201.
   PubMed Web of Science ®Google Scholar
• K.T. Williams, Y. Yao, J. Li, L. Chen, H. Shi, M. Motta, C. Niu, U. Ray, S. Guo, R.J. Anderson, J. Li, L.N. Tran, C.-N. Yeh, B. Mussard, S. Sharma, F. Bruneval, M. van Schilfgaarde, G.H. Booth, G.K.-L. Chan, S. Zhang, E. Gull, D. Zgid, A. Millis, C.J. Umrigar, L.K. Wagner and Simons Collaboration on the Many-Electron Problem, Phys. Rev. X 10, 011041 (2020). doi:10.1103/PhysRevX.10.011041.
   Google Scholar
• L. Bytautas and K. Ruedenberg, Chem. Phys. 356, 64 (2009). doi:10.1016/j.chemphys.2008.11.021.
   Web of Science ®Google Scholar
• G.H. Booth, D. Cleland, A.J.W. Thom and A. Alavi, J. Chem. Phys. 135, 084104 (2011). doi:10.1063/1.3624383.
   PubMed Web of Science ®Google Scholar
• R.J. Anderson, T. Shiozaki and G.H. Booth, J. Chem. Phys. 152, 054101 (2020). doi:10.1063/1.5140086.
   PubMedGoogle Scholar
• C. Overy, G. Booth, N. Blunt, J. Shepherd, D. Cleland and A. Alavi, J. Chem. Phys. 141, 244117 (2014). doi: 10.1063/1.4904313
   PubMedGoogle Scholar
• G. Jeanmairet, S. Sharma and A. Alavi, J. Chem. Phys. 146, 044107 (2017). doi:10.1063/1.4974177.
   PubMed Web of Science ®Google Scholar
• K. Andersson, P.A. Malmqvist and B.O. Roos, J. Chem. Phys. 96, 1218 (1992). doi:10.1063/1.462209.
   Web of Science ®Google Scholar
• J.P. Zobel, J.J. Nogueira and L. Gonzàalez, Chem. Sci. 8, 1482 (2017). doi:10.1039/C6SC03759C.
   PubMed Web of Science ®Google Scholar
• R.E. Thomas, Q. Sun, A. Alavi and G.H. Booth, J. Chem. Theory Comput. 11, 5316 (2015). doi:10.1021/acs.jctc.5b00917.
   PubMed Web of Science ®Google Scholar
• G.H. Booth, S. Smart and A. Alavi, Mol. Phys. 112, 1855 (2014). doi:10.1080/00268976.2013.877165.
   Web of Science ®Google Scholar
• A.A. Holmes, H.J. Changlani and C.J. Umrigar, J. Chem. Theor. Comput. 12, 1561 (2016). doi:10.1021/acs.jctc.5b01170.
   PubMed Web of Science ®Google Scholar
• G.H. Booth, D. Cleland, A. Alavi and D.P. Tew, J. Chem. Phys. 137, 164112 (2012). doi:10.1063/1.4762445.
   PubMed Web of Science ®Google Scholar
• N.S. Blunt, G.H. Booth and A. Alavi, J. Chem. Phys. 146, 244105 (2017). doi:10.1063/1.4986963.
   PubMed Web of Science ®Google Scholar
• J. Finley, P.-A. Malmqvist, B.O. Roos and L. Serrano-Andrès, Chem. Phys. Lett. 288, 299 (1998). doi:10.1016/S0009-2614(98)00252-8.
   Web of Science ®Google Scholar
• C. Angeli, R. Cimiraglia and J.-P. Malrieu, Chem. Phys. Lett. 350, 297 (2001). doi: 10.1016/S0009-2614(01)01303-3
   Web of Science ®Google Scholar
• K. Andersson, P.A. Malmqvist, B.O. Roos, A.J. Sadlej and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). doi:10.1021/j100377a012.
   Web of Science ®Google Scholar
• N.S. Blunt, A. Alavi and G.H. Booth, Phys. Rev. B 98, 085118 (2018). doi:10.1103/PhysRevB.98.085118.
   Google Scholar
• C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001). doi:10.1063/1.1361246.
   Web of Science ®Google Scholar
• C. Angeli, R. Cimiraglia and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002). doi:10.1063/1.1515317.
   Web of Science ®Google Scholar
• N.S. Blunt, S.D. Smart, J.A.F. Kersten, J.S. Spencer, G.H. Booth and A. Alavi, J. Chem. Phys. 142, 184107 (2015). doi:10.1063/1.4920975.
   PubMedGoogle Scholar
• Q. Sun, T.C. Berkelbach, N.S. Blunt, G.H. Booth, S. Guo, Z. Li, J. Liu, J.D. McClain, E.R. Sayfutyarova, S. Sharma, S. Wouters and G.K.-L. Chan, ‘Pyscf: the python-based simulations of chemistry framework’ (2017), doi:10.1002/wcms.1340.
   Google Scholar
• J. Li, Y. Yao, A.A. Holmes, M. Otten, Q. Sun, S. Sharma and C.J. Umrigar, Phys. Rev. Res. 2, 012015 (2020). doi:10.1103/PhysRevResearch.2.012015.
   Google Scholar
• W. Purwanto, S. Zhang and H. Krakauer, J. Chem. Phys. 142, 064302 (2015). doi:10.1063/1.4906829.
   PubMedGoogle Scholar
• N.S. Blunt, A. Alavi and G.H. Booth, Phys. Rev. Lett. 115, 050603 (2015). doi:10.1103/PhysRevLett.115.050603.
   PubMedGoogle Scholar
• Q.M. Phung, S. Wouters and K. Pierloot, J. Chem. Theory Comput. 12, 4352 (2016). doi:10.1021/acs.jctc.6b00714.
   PubMed Web of Science ®Google Scholar
• G. Li Manni, S.D. Smart and A. Alavi, J. Chem. Theory Comput. 12, 1245 (2016). doi:10.1021/acs.jctc.5b01190.
   PubMed Web of Science ®Google Scholar
• G. Li Manni and A. Alavi, J. Phys. Chem. A 122, 4935 (2018). doi:10.1021/acs.jpca.7b12710.
   PubMed Web of Science ®Google Scholar
• G. Li Manni, D. Kats, D.P. Tew and A. Alavi, J. Chem. Theor. Comput. 15, 1492 (2019). doi:10.1021/acs.jctc.8b01277.
   PubMed Web of Science ®Google Scholar
• O. Weser, L. Freitag, K. Guther, A. Alavi and G.L. Manni, (2020). doi:10.26434/chemrxiv.12411125.v1.
   Google Scholar
• S. Vancoillie, H. Zhao, V.T. Tran, M.F.A. Hendrickx and K. Pierloot, J. Chem. Theor. Comput. 7, 3961 (2011). doi:10.1021/ct200597h.
   PubMed Web of Science ®Google Scholar
• M. Radon, J. Chem. Theor. Comput. 10, 2306 (2014). doi:10.1021/ct500103h.
   PubMed Web of Science ®Google Scholar
• D.S. Levine, D. Hait, N.M. Tubman, S. Lehtola, K.B. Whaley and M. Head-Gordon, J. Chem. Theory. Comput. 16, 2340 (2020). pMID: 32109055, doi: 10.1021/acs.jctc.9b01255.
   PubMed Web of Science ®Google Scholar
• S.H. Strauss, M.E. Silver, K.M. Long, R.G. Thompson, R.A. Hudgens, K. Spartalian and J.A. Ibers, J. Am. Chem. Soc. 107, 4207 (1985). doi:10.1021/ja00300a021.
   Web of Science ®Google Scholar
• Q. Sun, J. Yang and G.K.-L. Chan, Chem. Phys. Lett. 683, 291 (2017). doi:10.1016/j.cplett.2017.03.004.
   Web of Science ®Google Scholar
• G. Knizia, J. Chem. Theory Comput. 9, 4834 (2013). doi:10.1021/ct400687b.
   PubMed Web of Science ®Google Scholar
• G. Knizia and J.E.M.N. Klein, Angewandte Chemie Int. Ed. 54, 5518 (2015). doi:10.1002/anie.201410637.
   PubMed Web of Science ®Google Scholar
• G.H. Booth and G.K.-L. Chan, J. Chem. Phys. 137, 191102 (2012). doi:10.1063/1.4766327.
   PubMed Web of Science ®Google Scholar