15 citations · 28 across the 5 of their papers we have counts for
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Analytic evaluation of non-adiabatic couplings within the complex absorbing potential equation-of-motion coupled-cluster method
Koushik Chatterjee, Zsuzsanna Koczor-Benda, Xintian Feng +2
We present the theory for the evaluation of non-adiabatic couplings (NACs) involving resonance states within the complex absorbing potential equation-of-motion coupled-cluster (CAP…
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…
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…
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…