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List of works by Sunghwan Choi

ACE-Molecule: An open-source real-space quantum chemistry package

scientific article published on 01 March 2020

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

scientific article published on 01 March 2015

Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals

scientific article published on 01 December 2015

Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states

scientific article published on 4 April 2017

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

scientific article published on 22 May 2014

Energy refinement and analysis of structures in the QM9 database via a highly accurate quantum chemical method

scientific article published on 03 July 2019

Feasibility of activation energy prediction of gas-phase reactions via machine learning

scientific article published on 23 February 2018

Improvement of initial guess via grid-cutting for efficient grid-based density functional calculations

article

Non-Covalent Self-Assembly and Covalent Polymerization Co-Contribute to Polydopamine Formation

On the achievement of high fidelity and scalability for large-scale diagonalizations in grid-based DFT simulations

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

scientific article

Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid

scientific article published on 19 July 2016

Supersampling method for efficient grid-based electronic structure calculations

scientific article published on 01 March 2016

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations

scientific article published on 19 April 2022

Update to ACE-molecule: Projector augmented wave method on lagrange-sinc basis set

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