Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

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

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

(2015) Mauro Del Ben et al.   JOURNAL OF CHEMICAL PHYSICS

Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening

(2015) Shervin Fatehi et al.   Journal of Chemical Theory and Computation

Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface

(2015) Hua Y. Geng   JOURNAL OF COMPUTATIONAL PHYSICS

Multiple time step integrators in ab initio molecular dynamics

(2014) Nathan Luehr 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

Self-consistent field theory based molecular dynamics with linear system-size scaling

(2014) Dorothee Richters et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum fluctuations and isotope effects in ab initio descriptions of water

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

Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling

(2014) Yuxing Peng et al.   Journal of Chemical Theory and Computation

Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

(2014) Puja Goyal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

(2014) Lu Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Communication: Multiple-timestep ab initio molecular dynamics with electron correlation

(2013) Ryan P. Steele   JOURNAL OF CHEMICAL PHYSICS

Efficient methods and practical guidelines for simulating isotope effects

(2013) Michele Ceriotti et al.   JOURNAL OF CHEMICAL 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

Theory and simulations of quantum glass forming liquids

(2012) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Unraveling quantum mechanical effects in water using isotopic fractionation

(2012) T. E. Markland et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

(2011) Joseph A. Morrone 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

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Quantum fluctuations can promote or inhibit glass formation

(2011) Thomas E. Markland et al.   Nature 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

Efficient stochastic thermostatting of path integral molecular dynamics

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations

(2010) C. Mark Maupin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

A fast path integral method for polarizable force fields

(2009) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

(2009) Jian Liu 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

A refined ring polymer contraction scheme for systems with electrostatic interactions

(2008) Thomas E. Markland et al.   CHEMICAL PHYSICS LETTERS

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS