List of works - Neil Qiang Su

A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.

scientific article

Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.

scientific article published on 7 August 2017

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.

scientific article

Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations

scientific article published on 10 January 2019

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

scientific article published on 5 January 2016

Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

scientific article published on 01 November 2016

Construction of a parameter-free doubly hybrid density functional from adiabatic connection

scientific article published in May 2014

Describing strong correlation with fractional-spin correction in density functional theory

scientific article published on 10 September 2018

Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods.

scientific article published in February 2015

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

scientific article published on 01 May 2012

Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionals

scientific article published on 21 October 2014

Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals

scientific article published on 03 June 2014

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

scientific article published on 12 September 2017

H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: validation of the density functionals

scientific article published on 01 February 2015

Integration approach at the second-order perturbation theory: applications to ionization potential and electron affinity calculations

scientific article published on 22 September 2015

Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory

scientific article published on 21 October 2020

LibSC: Library for Scaling Correction Methods in Density Functional Theory

scientific article published on 21 January 2022

Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method

scientific article published on 29 December 2013

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

scientific article published on 10 February 2020

Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation

scientific article published on 16 January 2019

Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

scientific article published on 09 April 2020

Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations

scientific article published on 24 March 2016

Self-consistent field for fragmented quantum mechanical model of large molecular systems

scientific article published on 17 November 2015

List of works by Neil Qiang Su