Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects
Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory
Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory
Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects
Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework
Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium