4 papers
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
Ryan J. McCarty, Dennis Perchak, Ryan Pederson +4
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calcu…
Discontinuous Galerkin discretization for quantum simulation of chemistry
Jarrod R. McClean, Fabian M. Faulstich, Qinyi Zhu +5
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of corre…
Projected Coupled Cluster Theory: Optimization of cluster amplitudes in the presence of symmetry projection
Yiheng Qiu, Thomas M. Henderson, Jinmo Zhao +1
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combina…
Particle-number projected Bogoliubov coupled cluster theory. Application to the pairing Hamiltonian
Y. Qiu, T. M. Henderson, T. Duguet +1
While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qua…