Materials Databases Infrastructure Constructed by First Principles Calculations: A Review
نویسندگان
چکیده
منابع مشابه
First-principles calculations of nonlinear optical susceptibility of inorganic materials
A method for calculations of the frequency-dependent nonlinear susceptibility of inorganic materials is implemented in the velocity gauge using a linear combination of atomic orbitals (LCAO) method within the framework of either the Hartree–Fock approximation or density functional theory. It is based on the standard time-dependent diagrammatic perturbation theory and has previously been applied...
متن کاملFirst Principles Calculations
Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...
متن کاملInsights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations
Significant progress has been made in Na-intercalation compounds for rechargeable Na batteries. P2 NaxMO2 layered oxides have been shown to have high capacity, good cyclability, and improved rate capability. In this study, we investigate the diffusion mechanisms in P2 NaxCoO2 using ab initio molecular dynamics simulations and nudged elastic band calculations. We identify the Na diffusion mechan...
متن کاملA mixed-space approach to first-principles calculations of phonon frequencies for polar materials.
We propose a mixed-space approach using the accurate force constants calculated by the direct approach in real space and the dipole-dipole interactions calculated by linear response theory in reciprocal space, making the accurate prediction of phonon frequencies for polar materials possible using the direct approach as well as linear response theory. As examples, by using the present approach, ...
متن کاملMetadata management for distributed first principles calculations in VLab - A collaborative cyberinfrastructure for materials computation
This paper describes the metadata and metadata management algorithms necessary to handle the concurrent execution of multiple tasks from a single workflow, in a collaborative service oriented architecture environment. Metadata requirements are imposed by the distributed workflow that calculates thermoelastic properties of materials at high pressures and temperatures. The scientific relevance of...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Materials Performance and Characterization
سال: 2015
ISSN: 2165-3992
DOI: 10.1520/mpc20150014