II.
LibraryProcess overview
Reference · livelib-process:materials-science--dft-calculation
dft-calculation overview
DFT Electronic Structure Calculation - Perform density functional theory calculations for electronic structure, band gaps, formation energies, and elastic constants using VASP/Quantum ESPRESSO.
Attributes
displayName
dft-calculation
description
DFT Electronic Structure Calculation - Perform density functional theory calculations for electronic
structure, band gaps, formation energies, and elastic constants using VASP/Quantum ESPRESSO.
libraryPath
library/specializations/domains/science/materials-science/dft-calculation.js
specialization
materials-science
references
- - VASP: https://www.vasp.at/ - Quantum ESPRESSO: https://www.quantum-espresso.org/ - pymatgen: https://pymatgen.org/ - Materials Project: https://materialsproject.org/
example
const result = await orchestrate('domains/science/materials-science/dft-calculation', {
materialId: 'MAT-001',
structure: { formula: 'TiO2', spaceGroup: 'P42/mnm' },
calculationType: 'electronic-structure',
functionalType: 'PBE'
});
usesAgents
- computational-materials-scientist
- dft-specialist
- dft-calculator
- electronic-structure-specialist
- thermodynamics-specialist
- mechanics-specialist
- optical-properties-specialist
- dft-analyst
- technical-writer
Outgoing edges
lib_applies_to_domain1
- domain:materials-science·DomainMaterials Science
lib_belongs_to_specialization1
- specialization:materials-science·SpecializationMaterials Science
lib_implements_workflow1
- workflow:experiment-design·WorkflowExperiment Design
lib_involves_role1
- role:research-engineer·RoleResearch Engineer
lib_requires_skill_area3
- skill-area:data-analysis·SkillAreaData Analysis
- skill-area:statistical-analysis·SkillAreaStatistical Analysis
- skill-area:mathematical-reasoning·SkillAreaMathematical Reasoning
uses_agent2
- lib-agent:physics--dft-specialist·LibraryAgentdft-specialist
- lib-agent:meta--technical-writer·LibraryAgenttechnical-writer
Incoming edges
None.