First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Fractional Chern Insulator in Twisted Bilayer
A recent experiment has reported the first observation of a zero-field fractional Chern
insulator (FCI) phase in twisted bilayer MoTe 2 moiré superlattices [J. Cai, Signatures of …
insulator (FCI) phase in twisted bilayer MoTe 2 moiré superlattices [J. Cai, Signatures of …
Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces
We present a molecular dynamics scheme which combines first-principles and machine-
learning (ML) techniques in a single information-efficient approach. Forces on atoms are …
learning (ML) techniques in a single information-efficient approach. Forces on atoms are …
Machine Learning Energies of 2 Million Elpasolite Crystals
Elpasolite is the predominant quaternary crystal structure (AlNaK 2 F 6 prototype) reported in
the Inorganic Crystal Structure Database. We develop a machine learning model to …
the Inorganic Crystal Structure Database. We develop a machine learning model to …
van der Waals density functional made accurate
I Hamada - Physical Review B, 2014 - APS
I propose a van der Waals density functional (vdW-DF) that improves upon the description of
energetics and geometries of molecules, solids, and adsorption systems over the original …
energetics and geometries of molecules, solids, and adsorption systems over the original …
Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials
Understanding material responses to energy deposition from energetic charged particles is
important for defect engineering, ion-beam processing, ion-beam analysis and modification …
important for defect engineering, ion-beam processing, ion-beam analysis and modification …
Van der Waals density functionals applied to solids
The van der Waals density functional (vdW-DF) of M. Dion [Phys. Rev. Lett. 92, 246401
(2004)] PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401 is a promising approach for …
(2004)] PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401 is a promising approach for …
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
We present an efficient implementation of a surface Green's-function method for atomistic
modeling of surfaces within the framework of density functional theory using a …
modeling of surfaces within the framework of density functional theory using a …
Possible do** strategies for MoS monolayers: An ab initio study
Density functional theory is used to systematically study the electronic properties of doped
MoS 2 monolayers, where the dopants are incorporated both via S/Mo substitution or as …
MoS 2 monolayers, where the dopants are incorporated both via S/Mo substitution or as …