Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

(2019) Yair Litman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio thermodynamics of liquid and solid water

(2019) Bingqing Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accurate molecular polarizabilities with coupled cluster theory and machine learning

(2019) David M. Wilkins et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Path-integral dynamics of water using curvilinear centroids

(2019) George Trenins et al.   JOURNAL OF CHEMICAL PHYSICS

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

(2019) Nathaniel Raimbault et al.   NEW JOURNAL OF PHYSICS

Barely porous organic cages for hydrogen isotope separation

(2019) Ming Liu et al.   SCIENCE

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

(2018) Michael J. Willatt et al.   JOURNAL OF CHEMICAL PHYSICS

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

(2018) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water

(2018) Xinzijian Liu et al.   MOLECULAR PHYSICS

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

(2018) Andrea Grisafi et al.   PHYSICAL REVIEW LETTERS

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

Molecular Origin of the Vibrational Structure of Ice Ih

(2017) Daniel R. Moberg et al.   Journal of Physical Chemistry Letters

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

Vibrational Spectroscopy and Dynamics of Water

(2016) Fivos Perakis et al.   CHEMICAL REVIEWS

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

(2016) Felix Uhl et al.   JOURNAL OF CHEMICAL PHYSICS

High order path integrals made easy

(2016) Venkat Kapil et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation

(2016) Fabien Brieuc et al.   Journal of Chemical Theory and Computation

Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

(2015) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

On the representation of many-body interactions in water

(2015) Gregory R. Medders et al.   JOURNAL OF CHEMICAL PHYSICS

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral Liouville dynamics for thermal equilibrium systems

(2014) Jian Liu   JOURNAL OF CHEMICAL PHYSICS

Quantum fluctuations and isotope effects in ab initio descriptions of water

(2014) Lu Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Detection of water-ice phase transition based on Raman spectrum

(2013) Xu Xue et al.   JOURNAL OF RAMAN SPECTROSCOPY

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

Nonlinear Light Scattering and Spectroscopy of Particles and Droplets in Liquids

(2012) Sylvie Roke et al.   Annual Review of Physical Chemistry

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

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances

(2011) Joseph A. Morrone et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang 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

Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

(2010) Sergei D. Ivanov et al.   JOURNAL OF CHEMICAL PHYSICS

Colored-Noise Thermostats à la Carte

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

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water

(2009) H. J. Bakker et al.   CHEMICAL REVIEWS

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

(2009) Alexander Witt 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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS