Nuclear quantum effects in solids using a colored-noise thermostat

Abstract

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the fluctuations in positions and momenta as a function of the vibrational frequency, and fit them so as to reproduce the quantum-mechanical behavior, with minimal a priori knowledge of the details of the system. We discuss the application of the thermostat to diamond and to ice Ih. We find that results in agreement with path-integral molecular dynamics can be obtained using only a fraction of the computational effort.

submitted for publication

References in corpus (6)

• Competing quantum effects in the dynamics of a flexible water model
• Nuclear quantum effects in water
• Accurate sampling using Langevin dynamics
• Langevin equation with colored noise for constant-temperature molecular dynamics simulations
• Quantum thermal transport from classical molecular dynamics
• Computation of the temperature dependence of the heat capacity of complex molecular systems using random color noise

Cited by in corpus (79)

• Nuclear quantum effects enter the mainstream
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Efficient stochastic thermostatting of path integral molecular dynamics
• i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
• i-PI: A Python interface for ab initio path integral molecular dynamics simulations
• Colored-noise thermostats à la carte
• Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
• Accelerating the convergence of path integral dynamics with a generalized Langevin equation
• Simulation and understanding of quantum crystals
• A Review on Flexural Mode of Graphene: Lattice Dynamics, Thermal Conduction, Thermal Expansion, Elasticity, and Nanomechanical Resonance
• Efficient methods and practical guidelines for simulating isotope effects
• Efficient multiple time scale molecular dynamics: using colored noise thermostats to stabilize resonances
• Controllable Thermal Conductivity in Twisted Homogeneous Interfaces of Graphene and Hexagonal Boron Nitride
• Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation
• Proton Transfer in Phase IV of Solid Hydrogen and Deuterium
• Recent achievements in ab initio modelling of liquid water
• Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting
• Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
• 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
• High Order Path Integrals Made Easy
• The Generalized Langevin Equation: An efficient approach to non-equilibrium molecular dynamics of open systems
• Equation of state of fluid methane from first principles with machine learning potentials
• Numerical Integration of the Extended Variable Generalized Langevin Equation with a Positive Prony Representable Memory Kernel
• i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
• Efficient and versatile model for vibrational STEM-EELS
• Inexpensive modelling of quantum dynamics using path integral generalized Langevin equation thermostats
• Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations
• Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
• Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures
• Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
• Simulation of quantum zero-point effects in water using a frequency-dependent thermostat
• On the Applicability of the Caldeira-Leggett Model to Condensed Phase Vibrational Spectroscopy
• Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation down to Ultra-low Temperatures at Coupled Cluster Accuracy
• Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
• Incorporating Nuclear Quantum Effects in Molecular Dynamics with a Constrained Minimized Energy Surface
• Herman-Kluk propagator is free from zero-point energy leakage
• Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables
• Many-Body Effects in the X-ray Absorption Spectra of Liquid Water
• Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors
• Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath
• Molecular dynamics with quantum heat baths: results for nanoribbons and nanotubes
• Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials
• Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations
• Quantum vibronic effects on the electronic properties of solid and molecular carbon
• Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals -- a trajectory surface hopping and XMS-CASPT2 perspective
• Quantum theory of light-driven coherent lattice dynamics
• Thermal Expansion in Dispersion-Bound Molecular Crystals
• Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials
• Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations
• Ab Initio Generalized Langevin Equation
• Reducing the cost of neural network potential generation for reactive molecular systems
• Temperature-dependent thermal transport of single molecular junctions from semi-classical Langevin molecular dynamics
• From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
• Nonequilibrium processes from Generalised Langevin Equations: realistic nanoscale systems connected to two thermal baths
• Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
• Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
• Electronic structure of water from Koopmans-compliant functionals
• Including photoexcitation explicitly in trajectory-based nonadiabatic dynamics at no cost
• Accurate and robust splitting methods for the generalized Langevin equation with a positive Prony series memory kernel
• Uncertainty quantification for generalized Langevin dynamics
• Efficacious calculation of Raman spectra in high pressure hydrogen
• Isotope effects in x-ray absorption spectra of liquid water
• Quantum vibronic effects on the electronic properties of molecular crystals
• Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why
• Stochastic simulation of dissipative quantum oscillators
• Effects of Nuclear Vibrations on the Energetics of Polythiophene: Quantized Energy Molecular Dynamics
• Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
• Continuum limit and preconditioned Langevin sampling of the path integral molecular dynamics
• Evaluating functions of positive-definite matrices using colored noise thermostats
• Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
• Quantum motion with trajectories: beyond the Gaussian beam approximation
• Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
• Modelling a Bistable System Strongly Coupled to a Debye Bath: A Quasiclassical Approach Based on the Generalised Langevin Equation
• The Q-AMOEBA (CF) Polarizable Potential
• Determination of the Electronic Localized-to-Extended-State Transition Point around the Metal-to-Insulator Transition Region of Fluid Mercury Using the Framework of Multifractal Analysis
• Energy relaxation and thermal diffusion in IR pump-probe spectroscopy of hydrogen-bonded liquids
• Connection between water's dynamical and structural properties: insights from ab initio simulations
• Assessing Parameters for Ring Polymer Molecular Dynamics Simulations at Low Temperatures: DH+H Chemical Reaction
• The Phase Diagram of Carbon Dioxide from Correlation Functions and a Many-body Potential