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Lista de obras de 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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

Disordered hyperuniformity in two-dimensional amorphous silica

artículo científico publicado en 2020

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

artículo científico publicado en 2016

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

artículo científico publicado en 2018

Electronic structure interpolation via atomic orbitals.

artículo científico publicado en 2011

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

artículo científico

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

artículo científico publicado en 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.

artículo científico publicado en 2016

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

artículo científico publicado en 2017

Stabilization of Highly PolarBiFeO3-like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices ⬇️

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

artículo científico publicado en 2018

Systematically improvable optimized atomic basis sets for ab initio calculations

scientific article published on 22 October 2010

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