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Abstract First principles electronic structure calculations of the pentagonal dodecahedron (H 2 O) 20 (D-cage) and tetrakaidecahedron (H 2 O) 24 (T-cage), building blocks of structure I (sI) hydrate… (More)

- Pankaj A. Apte, Nandlal Pingua, +4 authors B. D. Kulkarni
- 2014

The supercooled liquid silicon, modeled by Stillinger-Weber potential, shows anomalous increase in heat capacity $C_p$, with a maximum $C_p$ value close to 1060 K at zero pressure. We study… (More)

- Sarom Sok, Soohaeng Yoo Willow, Federico Zahariev, Mark S. Gordon
- The journal of physical chemistry. A
- 2011

The combined time-dependent density functional theory effective fragment potential method (TDDFT/EFP1) is applied to a study of the solvent-induced shift of the lowest singlet π → π* charge-transfer… (More)

- Takahiro Koishi, Kenji Yasuoka, Soohaeng Yoo Willow, Shigenori Fujikawa, Xiao Cheng Zeng
- Journal of chemical theory and computation
- 2013

We have designed various nanoslit systems, whose opposing surfaces can be either hydrophobic, hydrophilic, or simply a water-vapor interface, for the molecular dynamics simulation of confined water… (More)

- Soohaeng Yoo Willow, Xiao Cheng Zeng, Sotiris S. Xantheas, Kwang Su Kim, So Hirata
- The journal of physical chemistry letters
- 2016

Density functional theory (DFT) with a dispersionless generalized gradient approximation (GGA) needs much higher temperature and pressure than the ambient conditions to maintain water in the liquid… (More)

- Soohaeng Yoo Willow, Michael A. Salim, Kwang Su Kim, So Hirata
- Scientific reports
- 2015

A direct, simultaneous calculation of properties of a liquid using an ab initio electron-correlated theory has long been unthinkable. Here we present structural, dynamical, and response properties of… (More)

- Soohaeng Yoo Willow, Kwang Su Kim, So Hirata
- The Journal of chemical physics
- 2012

With the aid of the Laplace transform, the canonical expression of the second-order many-body perturbation correction to an electronic energy is converted into the sum of two 13-dimensional… (More)

- Soohaeng Yoo Willow, So Hirata
- The Journal of chemical physics
- 2014

A new, alternative set of interpretation rules of Feynman-Goldstone diagrams for many-body perturbation theory is proposed, which translates diagrams into algebraic expressions suitable for direct… (More)

- Soohaeng Yoo Willow, Kwang Su Kim, So Hirata
- The Journal of chemical physics
- 2013

A stochastic method is proposed that evaluates the second-order perturbation corrections to the Dyson self-energies of a molecule (i.e., quasiparticle energies or correlated ionization potentials and… (More)

- Soohaeng Yoo Willow, M. Atthew R. Hermes, Kwang Su Kim, So Hirata
- Journal of chemical theory and computation
- 2013

A Monte Carlo (MC) integration of the second-order many-body perturbation (MP2) corrections to energies and self-energies eliminates the usual computational bottleneck of the MP2 algorithm (i.e., the… (More)