Research

Ab initio molecular dynamics of hypervelocity reactive collisions

Research highlights:

• Decomposition of nitric esters (including PETN) in binary hypervelocity collisions
• Behavior of variational single-determinant methods in the "bond-breaking" region of the electronic potential energy surface.
• Performance of Gaussian basis set density-functional methods in ab initio molecular dynamics simulations of bond fragmentation.^a
• Kohn-Sham wavefunction stability analysis via variational perturbation theory.

Theoretical modeling of nonlinear optical spectra

Research highlights:

• Treatment of finite pulse envelopes in response-function simulations of time-domain spectra.¹⁰
• Theoretical design and simulation of new coherent x-ray spectroscopes: stimulated x-ray Raman,⁸ x-ray two-dimensional correlation spectroscopy.^9,11,13,14,
• Time-independent and time-dependent density-functional methods within the equivalent core approximation for core-electron transitions. ^b

Orbital-dependent functionals in density-functional theory

Research highlights:

• Orbital-dependent correlation functionals based on second-order many-body perturbation theory.^3,4
• Implementation of orbital-dependent exchange and correlation functionals in ACES.
• Effect of the nonlocal exchange on the performance of Kohn-Sham many-body perturbation theory.¹²

Other research interests

Similarity and difference between the exact exchange Kohn-Sham and Hartree-Fock independent-particle models.

Orbital-dependent correlation functional based on the coupled-cluster method.

Grid-based optimized-effective potential methods for diatomic molecules.

Numerically-propagated time-dependent density-functional method for simulating nonlinear optical spectra.