48 citations · 145 across the 9 of their papers we have counts for
4 papers · 1 filter
Changes in polarization dictate necessary approximations for modeling electronic de-excitation intensity: an application to X-ray emission
Subhayan Roychoudhury, Leonardo A. Cunha, Martin Head-Gordon +1
We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on modeling X-ray emission spe…
Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
Leonardo A. Cunha, Diptarka Hait, Richard Kang +2
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact…
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…
Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation?
Leonardo A. Cunha, Joonho Lee, Diptarka Hait +2
Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed cons…