第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*About STATE [#md28e2dd]
STATE (Simulation Tool for Atom TEchnology) is plane-wave...
-Electronic minimization
--Davidson
--RMS-DIIS (Residual Minimization Method/Direct Inversion...
-Electronic structure analysis
--Density of states, partial density of states
--Band structure
--Crystal orbital overlap population
--STM simulation
-Structural optimization
--Quenched Molecular dynamics
--Generalized Direct Inversion in Iterative Subspace (GDI...
-Reaction path search
--Nudged Elastic Band (NEB) method
--Climbing Image nudged elastic band (CINEB) method
-Molecular dynamics
--NVE ensemble
--NVT ensemble (velocity-scaling,Nose-Hoover)
-Free energy sampling
--Blue moon ensemble
--Metadynamics
-Real-space projection of nonlocal pseudopotential
- Accurate slab calculation with the effective screening ...
- Electrified slab calculation with the ESM method
STATE is written in the fortran90 and parallized with MPI...
STATE is not yet in the public domain. Please contact the...
終了行:
*About STATE [#md28e2dd]
STATE (Simulation Tool for Atom TEchnology) is plane-wave...
-Electronic minimization
--Davidson
--RMS-DIIS (Residual Minimization Method/Direct Inversion...
-Electronic structure analysis
--Density of states, partial density of states
--Band structure
--Crystal orbital overlap population
--STM simulation
-Structural optimization
--Quenched Molecular dynamics
--Generalized Direct Inversion in Iterative Subspace (GDI...
-Reaction path search
--Nudged Elastic Band (NEB) method
--Climbing Image nudged elastic band (CINEB) method
-Molecular dynamics
--NVE ensemble
--NVT ensemble (velocity-scaling,Nose-Hoover)
-Free energy sampling
--Blue moon ensemble
--Metadynamics
-Real-space projection of nonlocal pseudopotential
- Accurate slab calculation with the effective screening ...
- Electrified slab calculation with the ESM method
STATE is written in the fortran90 and parallized with MPI...
STATE is not yet in the public domain. Please contact the...
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