Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
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January 2003 |
cp2k: atomistic simulations of condensed matter systems
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
https://doi.org/10.1002/wcms.1159
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June 2013 |
Everything You Wanted to Know About Data Analysis and Fitting but Were Afraid to Ask
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book
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January 2015 |
Density-functional tight-binding for beginners
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November 2009 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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April 2005 |
Error and timing analysis of multiple time-step integration methods for molecular dynamics
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February 2007 |
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
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March 2014 |
A refined ring polymer contraction scheme for systems with electrostatic interactions
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October 2008 |
Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface
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February 2015 |
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
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March 2011 |
Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling
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August 2014 |
Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening
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February 2015 |
Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State †
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July 2007 |
The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations
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May 2010 |
Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
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September 2014 |
Quantum fluctuations can promote or inhibit glass formation
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January 2011 |
Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
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April 2001 |
An efficient orbital transformation method for electronic structure calculations
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March 2003 |
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
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August 2004 |
Calculation of heat capacities of light and heavy water by path-integral molecular dynamics
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October 2005 |
A comparative study of imaginary time path integral based methods for quantum dynamics
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April 2006 |
Canonical sampling through velocity rescaling
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January 2007 |
Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics
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November 2007 |
Ab initio molecular dynamics using hybrid density functionals
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June 2008 |
An efficient ring polymer contraction scheme for imaginary time path integral simulations
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July 2008 |
Competing quantum effects in the dynamics of a flexible water model
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July 2009 |
A fast path integral method for polarizable force fields
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January 2009 |
Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum
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journal
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October 2009 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Efficient stochastic thermostatting of path integral molecular dynamics
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September 2010 |
Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances
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January 2011 |
Accelerating the convergence of path integral dynamics with a generalized Langevin equation
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February 2011 |
Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes
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August 2011 |
Theory and simulations of quantum glass forming liquids
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February 2012 |
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
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April 1981 |
On path integral Monte Carlo simulations
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May 1982 |
Study of an F center in molten KCl
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January 1984 |
Nonergodicity in path integral molecular dynamics
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October 1984 |
Reversible multiple time scale molecular dynamics
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August 1992 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals
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August 1993 |
The formulation of quantum statistical mechanics based on the Feynman path centroid density. V. Quantum instantaneous normal mode theory of liquids
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October 1994 |
Ab initio path integral molecular dynamics: Basic ideas
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March 1996 |
Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
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April 1996 |
Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections
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July 2012 |
Efficient methods and practical guidelines for simulating isotope effects
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journal
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January 2013 |
Communication: Multiple-timestep ab initio molecular dynamics with electron correlation
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journal
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July 2013 |
Multiple time step integrators in ab initio molecular dynamics
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journal
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February 2014 |
Self-consistent field theory based molecular dynamics with linear system-size scaling
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journal
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April 2014 |
How to remove the spurious resonances from ring polymer molecular dynamics
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journal
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June 2014 |
Quantum fluctuations and isotope effects in ab initio descriptions of water
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journal
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September 2014 |
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
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journal
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August 2015 |
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
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journal
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February 2016 |
Unraveling quantum mechanical effects in water using isotopic fractionation
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journal
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May 2012 |
Nuclear quantum effects and hydrogen bond fluctuations in water
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journal
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September 2013 |
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
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journal
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December 2014 |
The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen
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journal
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February 2002 |
A hybrid Gaussian and plane wave density functional scheme
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journal
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October 1997 |
The inefficiency of re-weighted sampling and the curse of system size in high-order path integration
- Ceriotti, Michele; Brain, Guy A. R.; Riordan, Oliver
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Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 468, Issue 2137
https://doi.org/10.1098/rspa.2011.0413
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journal
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September 2011 |
Simulation of quantum many-body systems by path-integral methods
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September 1984 |
Separable dual-space Gaussian pseudopotentials
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journal
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July 1996 |
Quantum simulation of the heat capacity of water
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journal
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April 2005 |
Comment on “Generalized Gradient Approximation Made Simple”
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January 1998 |
An object-oriented scripting interface to a legacy electronic structure code
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journal
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January 2002 |
On the Quantum Nature of the Shared Proton in Hydrogen Bonds
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journal
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February 1997 |
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
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journal
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April 2013 |
Ab initio phase diagram and nucleation of gallium
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journal
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May 2020 |
Ab initio molecular dynamics using hybrid density functionals
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text
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January 2008 |
CP2K: Atomistic simulations of condensed matter systems
|
text
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January 2014 |
Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State †
|
text
|
January 2007 |
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
|
text
|
January 2015 |
An efficient orbital transformation method for electronic structure calculations
|
text
|
January 2003 |
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
|
text
|
January 2005 |
Efficient stochastic thermostatting of path integral molecular dynamics
|
text
|
January 2010 |
Quantum fluctuations can promote or inhibit glass formation
|
text
|
January 2010 |
Competing quantum effects in the dynamics of a flexible water model
|
text
|
January 2010 |
Self-consistent field theory based molecular dynamics with linear system-size scaling
|
text
|
January 2012 |
Efficient methods and practical guidelines for simulating isotope effects
|
text
|
January 2012 |
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
|
text
|
January 2014 |
How to remove the spurious resonances from ring polymer molecular dynamics
|
text
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January 2014 |
Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
|
text
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January 2014 |
Quantum delocalization of protons in the hydrogen bond network of an enzyme active site
|
text
|
January 2015 |
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
|
text
|
January 2015 |
Separable Dual Space Gaussian Pseudo-potentials
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text
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January 1995 |