Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping

A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations

(2018) Elisa Liberatore et al.   Journal of Chemical Theory and Computation

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

(2018) Laura E Ratcliff et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions

(2018) Sagarmoy Mandal et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree–Fock Exchange Forces

(2017) Guido Falk von Rudorff et al.   Journal of Chemical Theory and Computation

Adaptively Compressed Exchange Operator for Large-Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene

(2017) Wei Hu et al.   Journal of Chemical Theory and Computation

Adaptively Compressed Exchange Operator

(2016) Lin Lin   Journal of Chemical Theory and Computation

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

(2016) Francesco Ambrosio et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems

(2015) William Dawson et al.   Journal of Chemical Theory and Computation

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

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

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps

(2013) Ben Leimkuhler et al.   MOLECULAR PHYSICS

Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

(2012) François Gygi et al.   Journal of Chemical Theory and Computation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Ab initio molecular dynamics using hybrid density functionals

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