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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…
NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari, Jie Li, Xingyi Guan +10
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of dir…
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…
Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton +9
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-te…