Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
Defect identification in semiconductors with positron annihilation:<? format?> Experiment and theory
Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …
Ab initio theory and modeling of water
Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
Optimized norm-conserving Vanderbilt pseudopotentials
DR Hamann - Physical Review B—Condensed Matter and Materials …, 2013 - APS
Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible
with a systematic approach to the optimization of convergence with the size of the plane …
with a systematic approach to the optimization of convergence with the size of the plane …
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
D Vanderbilt - Physical review B, 1990 - APS
A new approach to the construction of first-principles pseudopotentials is described. The
method allows transferability to be improved systematically while holding the cutoff radius …
method allows transferability to be improved systematically while holding the cutoff radius …
The SIESTA method for ab initio order-N materials simulation
We have developed and implemented a selfconsistent density functional method using
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
Ab initio molecular dynamics for liquid metals
G Kresse, J Hafner - Physical review B, 1993 - APS
We present ab initio quantum-mechanical molecular-dynamics calculations based on the
calculation of the electronic ground state and of the Hellmann-Feynman forces in the local …
calculation of the electronic ground state and of the Hellmann-Feynman forces in the local …
Efficient pseudopotentials for plane-wave calculations
N Troullier, JL Martins - Physical review B, 1991 - APS
We present a simple procedure to generate first-principles norm-conserving
pseudopotentials, which are designed to be smooth and therefore save computational …
pseudopotentials, which are designed to be smooth and therefore save computational …
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
G Kresse, J Hafner - Physical Review B, 1994 - APS
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-
metal–amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite …
metal–amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite …
Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …