Quantum-chemistry methods for materials science
Recent work on reduced-scaling explicitly correlated many-body methodsEdward Valeev
Virginia Tech, USA
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. 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 and consider how to exploit the success- ful low-rank structures of the correlated wave functions suggested by the LCAO reduced-scaling methodology.
 F. Pavošević, C. Peng, P. Pinski, C. Riplinger, F. Neese, E. F. Valeev, J. Chem. Phys. 146, 174108 (2017).
 F. A. Bischoff, E. F. Valeev, J. Chem. Phys. 139, 114106 (2013).