Research
Research
Research
Research
75+ open-access research outputs.
Recently, Ryu et al. generalized Einstein's three coefficients for absorption, stimulated emission, and spontaneous emission between two quantum levels to a set of four spectra between two broadened b…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving …
Recently, Ryu et al. showed that two broadened bands connected by a set of four Einstein-coefficient spectra for stimulated and spontaneous single-photon transitions will obey detailed balance at equi…
Diffusion coefficients are key thermophysical properties for modeling mass transport in liquids, but experimental data are scarce, making reliable prediction methods indispensable. In the present work…
$\Lambda$-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nuclei}$ induces sma…
Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally c…
As silicon is approaching its theoretical limit for the anode materials in lithium battery, searching for a higher limit is indispensable. Herein, we demonstrate the possible of achieving ultrahigh ca…
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppenheimer (BO) theory.…
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states ($^3$CH$_2$, $^2$CH$_3^{\bullet}$, $^3$O$_2$) going beyond the Born-Oppenheimer approxi…
While nuclear magnetic resonance (NMR) provides valuable insights into the local environment of many nuclei, the unambiguous interpretation of the signal in terms of microscopic dynamics is often diff…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral me…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite the…
We present Einstein coefficient spectra and a detailed-balance derivation of generalized Einstein relations between them that is based on the connection between spontaneous and stimulated emission. If…
Applying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially accele…
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not rep…
Stimulated Raman scattering (SRS) has played an increasingly pivotal role in chemistry and photonics. Recently, understanding of light-molecule interaction during SRS was brought to a new quantitative…
The dynamics of viscoelastic fluids are governed by a memory function, essential yet challenging to compute, especially when diffusion faces boundary restrictions. We propose a computational method th…
Molecular isomerization kinetics in liquid solvents are determined by a complex interplay between the friction acting on a rotating dihedral due to interactions with the solvent, internal dissipation …
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficien…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multicon…
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