activity
20182023
most citedConfiguration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients

16 citations · 19 across the 4 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…