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The Journal of Chemical Physics|February 24, 2017
On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionalsChen Li, Weitao Yang
The Journal of Chemical Physics|February 9, 2010
Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy functionXiangqian Hu, Weitao Yang
The Journal of Chemical Physics|August 14, 2008
Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dyeKazuhiro Fujimoto, Weitao Yang
The Journal of Physical Chemistry. A|June 6, 2024
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative ApproachJiachen Li, Weitao Yang
The Journal of Physical Chemistry Letters|May 1, 2019
Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional TheoryYuncai Mei, Weitao Yang
The Journal of Chemical Physics|July 21, 2004
Conjugate-gradient optimization method for orbital-free density functional calculationsHong Jiang, Weitao Yang
The Journal of Physical Chemistry Letters|October 3, 2022
Renormalized Singles with Correlation in GW Green's Function Theory for Accurate Quasiparticle EnergiesJiachen Li, Weitao Yang
The Journal of Chemical Physics|January 5, 2024
Development of a machine learning finite-range nonlocal density functionalZehua Chen, Weitao Yang
Journal of Chemical Theory and Computation|March 2, 2016
Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential CalculationsLin Shen, Weitao Yang
The Journal of Physical Chemistry Letters|May 19, 2018
Force Field for Water Based on Neural NetworkHao Wang, Weitao Yang
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