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List of works by Mohan Chen

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

scientific article published on 21 September 2020

Ab initio theory and modeling of water

scientific article published on 25 September 2017

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion.

scientific article published on 26 June 2013

Disordered hyperuniformity in two-dimensional amorphous silica

scientific article published on 17 April 2020

Effect of Temperature on the Desorption of Lithium from Molybdenum(110) Surfaces: Implications for Fusion Reactor First Wall Materials.

scientific article published on 30 March 2016

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

scientific article published in Physical Review Letters

Electronic structure interpolation via atomic orbitals.

scientific article published on 28 July 2011

First-principles molecular dynamics study of deuterium diffusion in liquid tin.

scientific article published on August 2017

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

scientific article published on 12 March 2018

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

article

Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn

scientific article published on 01 September 2018

Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms.

scientific article published on 4 May 2016

Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding

scientific article published on 26 January 2017

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

scientific article published on 01 April 2018

Systematically improvable optimized atomic basis sets for ab initio calculations

scientific article published on 22 October 2010

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