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Femtosecond Symmetry Breaking and Coherent Relaxation of Methane Cations at the Carbon K-Edge
Enrico Ridente, Diptarka Hait, Eric A. Haugen +4
Understanding the relaxation pathways of photoexcited molecules is essential to gain atomistic level insight into photochemistry. Herein, we perform a time-resolved study of ultraf…
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm-Dancoff approximation
Justin J. Talbot, Martin Head-Gordon, Stephen J. Cotton
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular s…
Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdrawing Groups
Eric A. Haugen, Diptarka Hait, Valeriu Scutelnic +3
Intersystem crossings between singlet and triplet states represent a crucial relaxation pathway in photochemical processes. Herein, we probe the intersystem crossing in hexafluoro-…
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets
Jiashu Liang, Zhe Wang, Jie Li +5
This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small an…
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments
Jiashu Liang, Xintian Feng, Martin Head-Gordon
VV10 is a powerful nonlocal density functional for long-range correlation that is used to include dispersion effects in many modern density functionals such as the meta-generalized…
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit
Joonho Lee, Adam Rettig, Xintian Feng +2
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Wi…