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- Sarom Sok, Soohaeng Y 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 excited state of p-nitroaniline (pNA) from the gas to the condensed phase in water. Molecular dynamics simulations of pNA with 150 EFP1 water molecules are used… (More)

- Soohaeng Yoo Willow, Michael A. Salim, Kwang S. 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 liquid water calculated by ab initio molecular dynamics using the embedded-fragment spin-component-scaled second-order many-body perturbation method with the… (More)

- Kurt R Brorsen, Soohaeng Yoo Willow, Sotiris S Xantheas, Mark S Gordon
- The journal of physical chemistry letters
- 2015

The direct simulation of the solid-liquid water interface with the effective fragment potential (EFP) via the constant enthalpy and pressure (NPH) ensemble was used to estimate the melting temperature (T(m)) of ice-I(h). Initial configurations and velocities, taken from equilibrated constant pressure and temperature (NPT) simulations at P = 1 atm and T =… (More)

- Soohaeng Yoo Willow, Xiao Cheng Zeng, Sotiris S Xantheas, Kwang S 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 phase at the correct (1 g/cm(3)) density during first-principles simulations. Conversely, ab initio second-order many-body perturbation (MP2) calculations of… (More)

- Soohaeng Yoo Willow, Jinmei Zhang, Edward F Valeev, So Hirata
- The Journal of chemical physics
- 2014

A stochastic algorithm is proposed that can compute the basis-set-incompleteness correction to the second-order many-body perturbation (MP2) energy of a polyatomic molecule. It evaluates the sum of two-, three-, and four-electron integrals over an explicit function of electron-electron distances by a Monte Carlo (MC) integration at an operation cost per MC… (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 Monte Carlo integrations. A vertex of a diagram is associated with a Coulomb interaction (rather than a two-electron integral) and an edge with the trace of a… (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 with three different protein denaturants, i.e., urea, guanidinium chloride (GdmCl), and methanol, respectively. Particular attention is placed on the… (More)

- Soohaeng Yoo Willow, Kwang S 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 electron affinities) directly and not as small differences between two large, noisy quantities. With the aid of a Laplace transform, the usual sum-of-integral… (More)

- Soohaeng Yoo Willow, Matthew R Hermes, Kwang S 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 basis transformation of two-electron integrals), thereby achieving near-linear size dependence of its operation cost, a negligible core and disk memory cost,… (More)

- Soohaeng Yoo Willow, Kwang S 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 integrals, the 12-dimensional parts of which are evaluated by Monte Carlo integration. Weight functions are identified that are analytically normalizable, are finite and… (More)