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

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods

(2018) Emre Sevgen 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

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

(2018) Mohan Chen et al.   Nature Chemistry

Exact exchange with non-orthogonal generalized Wannier functions

(2017) Jeff Mountjoy et al.   JOURNAL OF CHEMICAL PHYSICS

SCDM-k: Localized orbitals for solids via selected columns of the density matrix

(2017) Anil Damle et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Advanced capabilities for materials modelling with Quantum ESPRESSO

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

Computing Localized Representations of the Kohn--Sham Subspace Via Randomization and Refinement

(2017) Anil Damle et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics

(2016) Shalini Awasthi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Benchmark Study for the Cysteine–Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches

(2013) Alexander Paasche et al.   Journal of Chemical Theory and Computation

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

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Parallel implementation of γ-point pseudopotential plane-wave DFT with exact exchange

(2010) Eric J. Bylaska et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon et al.   Journal of Chemical Theory and Computation

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

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

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE