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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…
Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver
Unpil Baek, Diptarka Hait, James Shee +5
A balanced description of both static and dynamic correlations in electronic systems with nearly degenerate low-lying states presents a challenge for multi-configurational methods…
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States
Kevin Carter-Fenk, Leonardo A. Cunha, Juan E. Arias-Martinez +1
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorpti…
Jahn-Teller Distortion and Dissociation of CCl by Transient X-ray Spectroscopy Simultaneously at the Carbon K- and Chlorine L-Edge
Andrew D. Ross, Diptarka Hait, Valeriu Scutelnic +6
X-ray Transient Absorption Spectroscopy (XTAS) and theoretical calculations are used to study CCl prepared by 800 nm strong-field ionization. XTAS simultaneously probes atoms…
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach
Juan E. Arias-Martinez, Leonardo A. Cunha, Katherine J. Oosterbaan +2
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core…
Computing X-ray absorption spectra from linear-response particles atop optimized holes
Diptarka Hait, Katherine J. Oosterbaan, Kevin Carter-Fenk +1
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray ab…
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four
Jiashu Liang, Xintian Feng, Diptarka Hait +1
In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the lar…