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Workshops

Quantum-chemistry methods for materials science

November 8, 2017 to November 10, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Recent work on reduced-scaling explicitly correlated many-body methods

Edward Valeev
Virginia Tech, USA

Abstract

Recent work on reduced-scaling explicitly correlated many-body methods, such as coupled- cluster singles and doubles, has demonstrated computation of energies of large molecular as- semblies (with hundreds of atoms) with near-linear complexity and with precision sufficient for chemical accuracy in most scenarios.[1] Nevertheless it is desirable to free many-body elec- tronic structure methods from the fundamental numerical limitations of the LCAO technology to extend their reach to new frontiers such as high-density solids. Here we revisit non-LCAO numerical formulations of the many-body methods[2] and consider how to exploit the success- ful low-rank structures of the correlated wave functions suggested by the LCAO reduced-scaling methodology.



References

[1] F. Pavošević, C. Peng, P. Pinski, C. Riplinger, F. Neese, E. F. Valeev, J. Chem. Phys. 146, 174108 (2017).
[2] F. A. Bischoff, E. F. Valeev, J. Chem. Phys. 139, 114106 (2013).