Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
This article describes recent technical developments that have made the total-energy
pseudopotential the most powerful ab initio quantum-mechanical modeling method …
pseudopotential the most powerful ab initio quantum-mechanical modeling method …
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 …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Advanced capabilities for materials modelling with Quantum ESPRESSO
Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …
simulations of materials using state-of-the-art electronic-structure techniques, based on …
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 …
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic
systems using pseudopotentials and a plane-wave basis set. In the first part the application …
systems using pseudopotentials and a plane-wave basis set. In the first part the application …
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
We present a detailed description and comparison of algorithms for performing ab-initio
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …
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 …
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
J Hafner - Journal of computational chemistry, 2008 - Wiley Online Library
During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …
of the interactions between electrons and between electrons and atomic nuclei have …
[BOOK][B] Templates for the solution of algebraic eigenvalue problems: a practical guide
In many large scale scientific or engineering computations, ranging from computing the
frequency response of a circuit to the earthquake response of a buildingto the energy levels …
frequency response of a circuit to the earthquake response of a buildingto the energy levels …