Path integral molecular dynamic simulation of flexible molecular systems in their ground state: Application to the water dimer

Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures

(2018) Kevin P. Bishop et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum structural fluctuation in para-hydrogen clusters revealed by the variational path integral method

(2018) Shinichi Miura   JOURNAL OF CHEMICAL PHYSICS

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

(2017) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral Monte Carlo ground state approach: formalism, implementation, and applications

(2017) Yangqian Yan et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Entanglement area law in superfluid 4He

(2017) C. M. Herdman et al.   Nature Physics

Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

(2016) Joel D. Mallory et al.   JOURNAL OF CHEMICAL PHYSICS

Variational path integral molecular dynamics and hybrid Monte Carlo algorithms using a fourth order propagator with applications to molecular systems

(2016) Yuki Kamibayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating splittings between energy levels of different symmetry using path-integral methods

(2016) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum tunneling splittings from path-integral molecular dynamics

(2016) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

The water dimer I: Experimental characterization

(2015) Anamika Mukhopadhyay et al.   CHEMICAL PHYSICS LETTERS

Assessing the Performance of the Diffusion Monte Carlo Method As Applied to the Water Monomer, Dimer, and Hexamer

(2015) Joel D. Mallory et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues

(2015) Matthew Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-principles prediction of the Raman shifts in parahydrogen clusters

(2014) Nabil Faruk et al.   JOURNAL OF CHEMICAL PHYSICS

Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues

(2014) Matthew Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Particle entanglement in continuum many-body systems via quantum Monte Carlo

(2014) C. M. Herdman et al.   PHYSICAL REVIEW B

Path-integral Monte Carlo method for Rényi entanglement entropies

(2014) C. M. Herdman et al.   PHYSICAL REVIEW E

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Langevin Equation Path Integral Ground State

(2013) Steve Constable et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A path-integral Langevin equation treatment of low-temperature doped helium clusters

(2012) Christopher Ing et al.   JOURNAL OF CHEMICAL PHYSICS

Population size bias in diffusion Monte Carlo

(2012) Massimo Boninsegni et al.   PHYSICAL REVIEW E

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

(2011) Blithe E. Rocher-Casterline et al.   JOURNAL OF CHEMICAL PHYSICS

A variational path integral molecular dynamics method applied to molecular vibrational fluctuations

(2011) Shinichi Miura   MOLECULAR SIMULATION

Momentum Distribution of the Homogeneous Electron Gas

(2011) Markus Holzmann et al.   PHYSICAL REVIEW LETTERS

A variational path integral molecular dynamics study of a solid helium-4

(2010) Shinichi Miura   COMPUTER PHYSICS COMMUNICATIONS

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics algorithms for quantum Monte Carlo methods

(2009) Shinichi Miura   CHEMICAL PHYSICS LETTERS

Weakly bound complexes trapped in quantum matrices: Structure, energetics, and isomer coexistence in (para-H2)N(ortho-D2)3 clusters

(2009) Javier Eduardo Cuervo et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

On the solid- and liquidlike nature of quantum clusters in their ground state

(2008) Javier Eduardo Cuervo et al.   JOURNAL OF CHEMICAL PHYSICS