Faster exact exchange in periodic systems using single-precision arithmetic

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

The Abinitproject: Impact, environment and recent developments

(2019) Xavier Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Isotope effects in liquid water via deep potential molecular dynamics

(2019) Hsin-Yu Ko et al.   MOLECULAR PHYSICS

Annealing effect on phase transition and thermochromic properties of VO2 thin films

(2019) Manish Kumar et al.   SUPERLATTICES AND MICROSTRUCTURES

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Double precision is not needed for many-body calculations: Emergent conventional wisdom

(2018) Pavel Pokhilko et al.   Journal of Chemical Theory and Computation

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate

(2018) Harishchandra Singh et al.   PHYSICAL REVIEW MATERIALS

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

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

(2015) K. Gilmore et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Electron-hole interactions in correlated electron materials: Optical properties of vanadium dioxide from first principles

(2015) Matteo Gatti et al.   PHYSICAL REVIEW B

Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits

(2013) Loren Greenman et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Mn-substituted spinel Li4Ti5O12 materials studied by multifrequency EPR spectroscopy

(2013) Hülya Kaftelen et al.   Journal of Materials Chemistry A

Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

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

Ab initioBethe-Salpeter calculations of the x-ray absorption spectra of transition metals at theL-shell edges

(2012) J. Vinson et al.   PHYSICAL REVIEW B

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Bethe-Salpeter equation calculations of core excitation spectra

(2011) J. Vinson et al.   PHYSICAL REVIEW B

VO2: A Novel View from Band Theory

(2011) V. Eyert   PHYSICAL REVIEW LETTERS

Accurate Quantum Chemistry in Single Precision Arithmetic: Correlation Energy

(2010) Victor P. Vysotskiy et al.   Journal of Chemical Theory and Computation

Implementation of Exact Exchange with Numerical Atomic Orbitals

(2009) Honghui Shang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Cations Distribution and Valence States in Mn-Substituted Li4Ti5O12Structure

(2008) Doretta Capsoni et al.   CHEMISTRY OF MATERIALS

Ab initio molecular dynamics using hybrid density functionals

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS