Study of Li adsorption on graphdiyne using hybrid DFT calculations
Promising applications of graphdiyne have often been initiated by theoretical predictions
especially using DFT known as the most powerful first-principles electronic structure …
especially using DFT known as the most powerful first-principles electronic structure …
[HTML][HTML] ACE-Molecule: An open-source real-space quantum chemistry package
ACE-Molecule (advanced computational engine for molecules) is a real-space quantum
chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a …
chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a …
Effects of the locality of a potential derived from hybrid density functionals on Kohn–Sham orbitals and excited states
Density functional theory (DFT) has been an essential tool for electronic structure
calculations in various fields. In particular, its hybrid method including the Hartree–Fock (HF) …
calculations in various fields. In particular, its hybrid method including the Hartree–Fock (HF) …
Projector Augmented Wave Method with Gauss-Type Atomic Orbital Basis: Implementation of the Generalized Gradient Approximation and Mesh Grid Quadrature
XG Xiong, A Sugiura, T Yanai - Journal of Chemical Theory and …, 2020 - ACS Publications
The projector augmented wave (PAW) method is a powerful numerical algorithm that serves
as a backend, enabling efficient density functional theory (DFT) calculations through the …
as a backend, enabling efficient density functional theory (DFT) calculations through the …
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets
QM Phung, M Hagai, XG Xiong, T Yanai - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
A recently introduced framework incorporating the Projector Augmented Wave method and
Gauss-type function (GTF-PAW)[X.-G. Xiong and T. Yanai, J. Chem. Theory Comput., 2017 …
Gauss-type function (GTF-PAW)[X.-G. Xiong and T. Yanai, J. Chem. Theory Comput., 2017 …
Improvement of initial guess via grid‐cutting for efficient grid‐based density functional calculations
We introduced an efficient initial guess method, namely the grid‐cutting, which is specialized
for grid‐based density functional theory (DFT) calculations. It produces initial density and …
for grid‐based density functional theory (DFT) calculations. It produces initial density and …
Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods
Real-space methods have not been suitable for hybrid density functional calculations due to
high cost coming from the nonlocality of Fock operator. Here we propose a practical …
high cost coming from the nonlocality of Fock operator. Here we propose a practical …
On the achievement of high fidelity and scalability for large‐scale diagonalizations in grid‐based DFT simulations
Recent advance in high performance computing (HPC) resources has opened the possibility
to expand the scope of density functional theory (DFT) simulations toward large and …
to expand the scope of density functional theory (DFT) simulations toward large and …
[PDF][PDF] Polarization Consistent Basis Sets with Projector Augmented Wave Method: A Renovation Brought by PAW into Gaussian Basis Sets
QM Phung, M Hagai, XG Xiong, T Yanai - nagoya.repo.nii.ac.jp
A recently introduced framework incorporating the Projector Augmented Wave method and
Gausstype function (GTF-PAW)[J. Chem. Theory Comput. 2017, 13, 3236–3249] opens …
Gausstype function (GTF-PAW)[J. Chem. Theory Comput. 2017, 13, 3236–3249] opens …
[引用][C] Theoretical chemistry in Korea: Professor Yoon Sup Lee and the early stages of theoretical chemistry in Korea
J Yong Lee, Y Jung - International Journal of Quantum …, 2016 - Wiley Online Library