Quick Start Examples
Run Type |
Wavefunction |
Potential |
Basis |
Backend |
misc. |
|
---|---|---|---|---|---|---|
Relaxation |
MPS |
Polynomial |
HO-DVR |
Numpy |
H2O molecule |
|
Operation |
MPS |
Polynomial |
HO-DVR |
Numpy |
Restart from Example 1 |
|
Propagation |
MPS |
Polynomial |
HO-DVR |
Numpy |
Restart from Example 2 |
|
Propagation |
MPS |
Polynomial |
HO-FBR |
Numpy |
Linear vibronic coupling model |
|
Propagation |
MPS |
HDMR func |
HO-DVR |
Numpy |
Henon-Heiles Hamiltonian |
|
Propagation |
MPS |
HDMR func |
Sine-DVR |
Numpy |
Henon-Heiles Hamiltonian |
|
Relaxation |
MPS |
HDMR grid |
HO-DVR |
JAX |
Restart from Example 8 |
|
Propagation |
MPS |
HDMR func |
Sine,Exp-DVR |
JAX |
periodic boundary condition |
|
Propagation |
MPS |
Symbolic |
Exciton+Sine+Exp |
JAX |
Same model as Example 10 |
|
Propagation |
MPS |
Symbolic |
Exciton, Boson |
Numpy |
Singlet fission + 183-D bath |
|
Propagation |
MPS |
Symbolic |
Exciton, Boson |
Numpy |
Donor-Acceptor + 99-D bath |
|
Propagation |
Liouville |
Symbolic |
Spin |
Numpy |
Electron and nuclear spins |
|
Propagation |
MPS |
Symbolic |
Exciton, Boson |
Numpy |
Real space parallelization |
Run Type |
misc. |
|
---|---|---|
Spectrum |
Restart from Example 3 |
|
Electronic structure calculation |
ASE is required |
- Example 1: Relaxation of H2O vibrational state under polynomial PES
- Example 2: Operation of dipole moment operator to H2O vibrational ground state
- Example 3: Propagation of H2O vibration under polynomial PES
- Example 4: Plot IR spectrum of H2O molecule
- Example 5: Multi-state FBR-SOP tutorial (LVC model)
- Example 6: Henon-Heiles Hamiltonian (Anharmonic oscillator) by HO-DVR
- Example 7: Henon-Heiles Hamiltonian (Anharmonic oscillator) by Sine-DVR
- Example 8 Parallel Electronic Structure Calculation in DVR Mesh PES
- Example 9 Grid-MPO dynamics(relaxation) in H2CO molecute
- Example 10 Time-dependent reduced density
- Example 11 Time-dependent reduced density
- Example 12 Singlet fission with bath modes
- Example 13 Donor-acceptor relaxation with linear vibronic coupling
- Example 14 Electron and nuclear spin mixed state dynamics with RadicalPy
- Example 15: Real space parallelization
Indices and tables