250 citations · 973 across the 45 of their papers we have counts for
6 papers · 1 filter
Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
Karl Pierce, Varun Rishi, Edward F. Valeev
Approximation of a tensor network by approximating (e.g., factorizing) one or more of its constituent tensors can be improved by canceling the leading-order error due to the consti…
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
Ashutosh Kumar, Frank Neese, Edward F. Valeev
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)) f…
Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]
Edward F. Valeev, Toru Shiozaki
We extend the tight distance-dependent estimator proposed by Hollman et al. [J. Chem. Phys. 142, 154106 (2015)] for the three-center Coulomb integrals over Gaussian atomic orbitals…
Fundamentals of Molecular Integrals Evaluation
Justin T. Fermann, Edward F. Valeev
Evaluation of basic integrals over Gaussian functions, traditionally utilized for electronic structure computations on molecules and solids, is discussed in a pedagogical form.
Efficient Evaluation of Exact Exchange for Periodic Systems via Concentric Atomic Density Fitting
Xiao Wang, Cannada A. Lewis, Edward F. Valeev
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and…
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
Mario Motta, Tanvi P. Gujarati, Julia E. Rice +6
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in…