acronyms
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acronyms [2016/08/18 12:25] – pseewald | acronyms [2019/07/01 10:49] – vrybkin | ||
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| BOMD | Born-Oppenheimer Molecular Dynamics | | BOMD | Born-Oppenheimer Molecular Dynamics | ||
| BSSE | Basis Set Superposition Error | | | BSSE | Basis Set Superposition Error | | ||
+ | | CDFT | Constrained Density Functional Theory | ||
+ | | CDFT-CI | ||
| CG | Conjugated Gradients algorithm | | CG | Conjugated Gradients algorithm | ||
| CHARMM | | CHARMM | ||
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| DFTB | Density Functional Tight Binding | | DFTB | Density Functional Tight Binding | ||
| DFT | Density Functional Theory | | DFT | Density Functional Theory | ||
+ | | DFET | Density Functional Embedding Theory | ||
| DIIS | Direct Inversion of the Iterative Subspace | | DIIS | Direct Inversion of the Iterative Subspace | ||
| DOS | Density Of States | | DOS | Density Of States | ||
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| MSST | Multi-Scale Shock Technique | | MSST | Multi-Scale Shock Technique | ||
| NDDO | Neglect of Diatomic Differential Overlap | | NDDO | Neglect of Diatomic Differential Overlap | ||
- | | NEB | Nudged Elastic Band | | + | | NEB | Nudged Elastic Band |
+ | | NEGF | Non-Equilibrium Green' | ||
| NMR | Nuclear Magnetic Resonance | | NMR | Nuclear Magnetic Resonance | ||
| NpE | Constant Number, Pressure, and Energy | | NpE | Constant Number, Pressure, and Energy | ||
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| PAO-ML | | PAO-ML | ||
| PBC | Periodic Boundary Conditions | | PBC | Periodic Boundary Conditions | ||
+ | | PBE | Perdew–Burke–Ernzerhof exchange-correlation functional | ||
| PEXSI | Pole EXpansion and Selected Inversion method | | PEXSI | Pole EXpansion and Selected Inversion method | ||
| PIGLET | | PIGLET | ||
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| PM3 | Parameterized Model number 3 | | | PM3 | Parameterized Model number 3 | | ||
| PM6 | Parameterized Model number 6 | | | PM6 | Parameterized Model number 6 | | ||
+ | | POD | Projection-Operator Diabatization | ||
| PP | Pseudo-Potential | | PP | Pseudo-Potential | ||
| PW | Plane Waves | | | PW | Plane Waves | | ||
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| QUIP | QUantum mechanics and Interatomic Potentials library | | QUIP | QUantum mechanics and Interatomic Potentials library | ||
| RESP | Restrained ElectroStatic Potential | | RESP | Restrained ElectroStatic Potential | ||
+ | | RESPA | REversible reference System Propagator Algorithm | ||
| RI | Resolution of Identity | | RI | Resolution of Identity | ||
| RM1 | Recife Model 1 | | | RM1 | Recife Model 1 | |
acronyms.txt · Last modified: 2023/07/21 09:42 by oschuett