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20182024
most citedQuantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions

367 citations · 592 across the 8 of their papers we have counts for

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Showing 2021Show all

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physics.chem-ph2021

Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors

Joonho Lee, Xintian Feng, Leonardo A. Cunha +3

Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis…