Accelerated path integral methods for atomistic simulations at ultra-low temperatures

Combination of the pair density approximation and the Takahashi–Imada approximation for path integral Monte Carlo simulations

(2015) Robert E. Zillich   JOURNAL OF COMPUTATIONAL PHYSICS

Solvation of molecules in superfluid helium enhances the “interaction induced localization” effect

(2014) Łukasz Walewski et al.   JOURNAL OF CHEMICAL PHYSICS

Adding flexibility to the “particles-on-a-sphere” model for large-amplitude motion: POSflex force field for protonated methane

(2014) Felix Uhl et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

(2014) Ondrej Marsalek et al.   Journal of Chemical Theory and Computation

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi–Imada factorization of the Feynman path integral

(2013) Marcin Buchowiecki et al.   CHEMICAL PHYSICS LETTERS

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Reactive path integral quantum simulations of molecules solvated in superfluid helium

(2013) Łukasz Walewski et al.   COMPUTER PHYSICS COMMUNICATIONS

Interaction-induced localisation of protons in hydrogen bonds at superfluid helium temperatures

(2013) Łukasz Walewski et al.   MOLECULAR PHYSICS

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes

(2011) Alejandro Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

(2011) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

The inefficiency of re-weighted sampling and the curse of system size in high-order path integration

(2011) M. Ceriotti et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

(2010) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Extrapolated high-order propagators for path integral Monte Carlo simulations

(2010) Robert E. Zillich et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient stochastic thermostatting of path integral molecular dynamics

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

Colored-Noise Thermostats à la Carte

(2010) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues

(2010) Sergei D. Ivanov et al.   Nature Chemistry

Quantum Thermal Bath for Molecular Dynamics Simulation

(2009) Hichem Dammak et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Interplay between theory and experiment in investigations of molecules embedded in superfluid helium nanodroplets†

(2008) Krzysztof Szalewicz   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Large-amplitude quantum mechanics in polyatomic hydrides. II. A particle-on-a-sphere model for XHn (n=4,5)

(2008) Michael P. Deskevich et al.   JOURNAL OF CHEMICAL PHYSICS