Comparison of smooth hartree-fock pseudopotentials

Journal of Chemical Theory and Computation

Volumn 10, Issue 5, 2014, Pages 2049-2053

  Trail, J R ^a   Needs, R J ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84900561832     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500208r     Document Type: Article

References (32)

1. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566
2. Foulkes, W. M. C.; Mitas, L.; Needs, R. J.; Rajagopal, G. Rev. Mod. Phys. 2001, 73, 33
3. Needs, R. J.; Towler, M. D.; Drummond, N. D.; López Ros, P. J. Phys.: Condens. Matter 2010, 22, 023201
4. Austin, B. M.; Zubarev, D. Y.; Lester, W. A., Jr. Chem. Rev. 2012, 112, 263
5. Kolorenc, J.; Mitas, L. Rep. Prog. Phys. 2011, 74, 026502
6. Trail, J. R.; Needs, R. J. J. Chem. Phys. 2005, 122, 014112
7. Trail, J. R.; Needs, R. J. J. Chem. Phys. 2005, 122, 174109
8. Burkatzki, M.; Filippi, C.; Dolg, M. J. Chem. Phys. 2007, 126, 234105
9. Burkatzki, M.; Filippi, C.; Dolg, M. J. Chem. Phys. 2008, 129, 164115
10. Droghetti, A.; Alfe, D.; Sanvito, S. Phys. Rev. B 2013, 87, 205114
11. Trail, J. R.; Needs, R. J. J. Chem. Phys. 2008, 128, 204103
12. Dubecky, M.; Jurecka, P.; Derian, R.; Hobza, P.; Otyepka, M.; Mitas, L. J. Chem. Theory. Comput. 2013, 9, 4287
13. Barborini, M.; Sorella, S.; Guidoni, L. J. Chem. Theory. Comput. 2012, 8, 1260
14. Wang, J.; Domin, D.; Austin, B.; Zubarev, D. Y.; McClean, J.; Frenklach, M.; Cui, T.; Lester, W. A., Jr. J. Phys. Chem. A 2010, 114, 9832
15. Hsing, C. R.; Wei, C. M.; Drummond, N. D.; Needs, R. J. Phys. Rev. B 2009, 79, 245401
16. Nissenbaum, D.; Spanu, L.; Attaccalite, C.; Barbiellini, B.; Bansil, A. Phys. Rev. B 2009, 79, 035416
17. Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C.; Scheffler, M. J. Chem. Phys. 2008, 129, 194111
18. Maezono, R.; Drummond, N. D.; Ma, A.; Needs, R. J. Phys. Rev. B 2010, 82, 184108
19. Esler, K. P.; Cohen, R. E.; Militzer, B.; Kim, J.; Needs, R. J.; Towler, M. D. Phys. Rev. Lett. 2010, 104, 185702
20. Fracchia, F.; Amovilli, C. Chem. Phys. Lett. 2012, 521, 20
21. Pople, J. A.; Head-Gorden, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622
22. Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537
23. Gordon, M. S.; Truhlar, D. G. Theor. Chim. Acta 1987, 71, 1
24. Wood, J. H.; Boring, A. M. Phys. Rev. B 1978, 18, 2701
25. Pseudopotential and Basis Set Library. http://www.tcm.phy.cam.ac.uk/ ∼mdt26/casino2-pseudopotentials.html (accessed April 14, 2014).
26. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M. MOLPRO, version 2012.1; University College Cardiff Consultants Limited: Cardiff, U.K., 2012. http://www.molpro.net (accessed April 14, 2014).
27. Energy-Consistent Pseudopotentials for QMC Calculations. http://www.burkatzki.com/pseudos/index.2.html (accessed April 14, 2014).
28. Trail, J. R.; Needs, R. J. J. Chem. Phys. 2013, 139, 014101
29. Feller, D.; Peterson, K. A.; Hill, J. G. J. Chem. Phys. 2010, 133, 184102
30. Petruzielo, F. R.; Toulouse, J.; Umrigar, C. J. J. Chem. Phys. 2012, 136, 124116
31. Jensen, F. Theor. Chem. Acc. 2005, 113, 267
32. Karton, A.; Martin, J. M. L. Theor. Chem. Acc. 2006, 115, 330