Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals

Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution

(2021) Sagarmoy Mandal et al.   Journal of Chemical Theory and Computation

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles

(2021) Hsin-Yu Ko et al.   Journal of Chemical Theory and Computation

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance

(2020) Hsin-Yu Ko et al.   Journal of Chemical Theory and Computation

Quantum ESPRESSO toward the exascale

(2020) Paolo Giannozzi et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves

(2020) Sagarmoy Mandal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Faster exact exchange in periodic systems using single-precision arithmetic

(2020) John Vinson   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not

(2020) Nick Gerrits et al.   Journal of Physical Chemistry Letters

Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers

(2020) Tobias Klöffel et al.   COMPUTER PHYSICS COMMUNICATIONS

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

(2019) Martin P. Bircher et al.   COMPUTER PHYSICS COMMUNICATIONS

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

(2019) Viacheslav Bolnykh et al.   Journal of Chemical Theory and Computation

Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

(2019) Qing Zhao et al.   Journal of Physical Chemistry Letters

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

(2019) Sagarmoy Mandal et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations

(2018) Martin P. Bircher et al.   Journal of Physical Chemistry Letters

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

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

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

(2018) Mohan Chen et al.   Nature Chemistry

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

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix

(2015) Anil Damle et al.   Journal of Chemical Theory and Computation

Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals

(2015) Alex P. Gaiduk et al.   Journal of Physical Chemistry Letters

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

(2015) Arindam Bankura et al.   MOLECULAR PHYSICS

Local structure analysis inab initioliquid water

(2015) Biswajit Santra et al.   MOLECULAR PHYSICS

Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

(2014) Alex P. Gaiduk et al.   CHEMICAL PHYSICS LETTERS

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

Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals

(2014) Quan Wan et al.   Journal of Physical Chemistry Letters

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations

(2013) Nicola Varini et al.   COMPUTER PHYSICS COMMUNICATIONS

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

(2012) Giuseppe Felice Mangiatordi et al.   Journal of Chemical Theory and Computation

Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

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

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

Accurate Band Gaps for Semiconductors from Density Functional Theory

(2011) Hai Xiao et al.   Journal of Physical Chemistry Letters

A scalable and accurate algorithm for the computation of Hartree–Fock exchange

(2010) Ivan Duchemin et al.   COMPUTER PHYSICS COMMUNICATIONS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Compact Representations of Kohn-Sham Invariant Subspaces

(2009) François Gygi   PHYSICAL REVIEW LETTERS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE