17 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of California, BerkeleyUS3 papers
- Lawrence Berkeley National LaboratoryUS2 papers
- Columbia UniversityUS1 paper
- KU LeuvenBE1 paper
- Universidad Nacional Autónoma de MéxicoMX1 paper
- University of California, Los AngelesUS1 paper
- University of PennsylvaniaUS1 paper
- University of Southern CaliforniaUS1 paper
- University of WarwickGB1 paper
6 papers
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…
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…
Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients
Nicole Bellonzi, Gregory Medders, Evgeny Epifanovsky +1
For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These ener…
Bound state spectra of the 3D rational potential
Amlan K. Roy, Abraham F. Jalbout, Emil I. Proynov
We present bound state spectra of the 3D rational potential, , , by means of the generalized pseudospectral method. All the thirty states correspondi…