250 citations · 973 across the 45 of their papers we have counts for
6 papers · 1 filter
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]
Conner Masteran, Ashutosh Kumar, Nakul Teke +3
This Comment identifies errors in the formalism/implementation reported in Ref. 1 and discusses some aspects of that work that were not fully specified in the original publication.…
Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
Andrey Asadchev, Edward F. Valeev
To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the me…
Efficient construction of canonical polyadic approximations of tensor networks
Karl Pierce, Edward F Valeev
We consider the problem of constructing a canonical polyadic (CP) decomposition for a tensor network, rather than a single tensor. We illustrate how it is possible to reduce the co…
Is there evidence for exponential quantum advantage in quantum chemistry?
Seunghoon Lee, Joonho Lee, Huanchen Zhai +15
The idea to use quantum mechanical devices to simulate other quantum systems is commonly ascribed to Feynman. Since the original suggestion, concrete proposals have appeared for si…
Direct determination of optimal real-space orbitals for correlated electronic structure of molecules
Edward F. Valeev, Robert J. Harrison. Adam A. Holmes, Charles C. Peterson +1
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules…
Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
Ashutosh Kumar, Ayush Asthana, Conner Masteran +5
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that r…