Linear-scaling ab initio calculations: applications and future directions
نویسندگان
چکیده
منابع مشابه
Ab-Initio Study of Optical and Magnetic Properties of Tungsten Disulfide
In this research, the optical properties of tungsten disulfide including dielectric function, the static refractive index, the imaginary part of the dielectric function, optical band gap, energy loss spectrum and its magnetic properties have been studied. Calculations have been done by using Quantum Espresso package which is based on density functional theory and pseudo-potential technique. The...
متن کاملA divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations
We present a new linear scaling ab initio total energy electronic structure calculation method based on a divide-and-conquer strategy. This method is simple to implement, easy to parallelize, and produces accurate results when compared with direct ab initio methods. The new method has been tested on nanosystems with up to 15 000 atoms using up to 8000 processors. (Some figures in this article a...
متن کاملA B INITIO CALCULATION OF THE KC1 PHONON FREQUENCIES
We have calculated the phonon frequencies of KC1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. We also calculated Griineisen parameters for all modes at X and L points in the Brillouin zone. Finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficien...
متن کاملAB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...
متن کاملOF THE MONTH : " Linear - scaling DFT calculations with the CONQUEST code " Linear - scaling DFT calculations with the CONQUEST code
We outline the main ideas underlying the CONQUEST code for first-principles modelling of systems containing many thousands of atoms, focusing on the algorithms used to achieve linear-scaling of the cpu and memory requirements with number of atoms, and the strategies for implementing the algorithms so as to achieve good parallel scaling on parallel computers. We note that the code can be run at ...
متن کامل