Research
Research
Research
Research
7+ open-access research outputs.
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in …
Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also important to advance …
A popular approach to analyze the dynamics of high-dimensional many-body systems, such as macromolecules, is to project the trajectories onto a space of slowly-varying collective variables, where subs…
We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems. We find that, even if the T…
Following the calculation of optimal energy transfer in thermal environment in our first paper (Wu et al., New J. Phys., 2010, 12, 105012), full quantum dynamics and leading-order `classical' hopping …
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Followi…
Exopolysaccharide La0.1-1 was extracted from the broth of a marine bacterium Lentibacter algarum ZXM100T isolated from the seawater in the coastal region of Qingdao and purified by Q Sepharose Fast Fl…
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