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Quantum Dynamics Simulations with Tensor Train Algorithms

Explore multidimensional nonadiabatic quantum dynamics simulations using TT-SOFT method at Yale University's Chemistry Department. Compare TT-SOFT method with experimental spectra of molecules.

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Quantum Dynamics Simulations with Tensor Train Algorithms

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  1. SIMONS FOUNDATION160 Fifth AvenueNew York, NY 10010 Tensor train algorithms for quantum dynamics simulations of excited state nonadiabatic processes and quantum control Victor S. Batista Yale University, Department of Chemistry & Energy Sciences Institute NSF DOE NIH AFOSR Yale University - Chemistry Department

  2. The TT-SOFT MethodMultidimensional Nonadiabatic Quantum Dynamics Samuel Greene and Victor S. Batista Department of Chemistry, Yale University Samuel Greene Yale University - Chemistry Department

  3. SOFT Propagation Yale University - Chemistry Department

  4. Yale University - Chemistry Department

  5. Generic Tensor Wavepacket Kinetic Propagator Yale University - Chemistry Department

  6. Yale University - Chemistry Department

  7. 25-Dimensional S1/S2Wavepacket Components Yale University - Chemistry Department

  8. Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics Samuel M. Greene and Victor S. Batista J. Chem. TheoryComput. 2017, 13, 4034−4042 Yale University - Chemistry Department

  9. Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics Samuel M. Greene and Victor S. Batista J. Chem. TheoryComput. 2017, 13, 4034−4042 Yale University - Chemistry Department

  10. Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics Samuel M. Greene and Victor S. Batista J. Chem. TheoryComput. 2017, 13, 4034−4042 Comparison TT-SOFT versus Experimental Spectra of Pyrazine Yale University - Chemistry Department

  11. Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method E. Rufeil Fiori, H.M. PastawskiChem. Phys. Lett. 420: 35-41 Yale University - Chemistry Department

  12. Yale University - Chemistry Department

  13. Yale University - Chemistry Department

  14. =1 FGWT Qian, J.; Ying, L. Fast Gaussian Wavepacket Transforms and Gaussian Beams for the SchrödingerEquation. J. Comp. Phys. (2010) 229: 7848–7873. Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016).

  15. Time Sliced Thawed Gaussian Propagation Method Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016). FGWT HT

  16. Time Sliced Thawed Gaussian Propagation Method Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016). Yale University - Chemistry Department

  17. Heller, E. J. Time-Dependent Approach to Semiclassical Dynamics. J. Chem. Phys. (1975) 62: 1544–1555.

  18. Gaussian Beam Thawed Gaussian Propagation Hermite Gaussian Basis Hagedorn, G. A.: Raising and lowering operators for semiclassical wave packets. Ann. Phys.269: 77-104 (1998)] and [Faou, E.,Gradinaru, V.; Lubich, C: Computing Semiclassical Quantum Dynamics with HagedornWavepackets. SIAM J. Sci. Comput.31: 3027-3041 (2009)]:

  19. Time Sliced Thawed Gaussian Propagation Method Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016). Lagrangian propagation HT Eulerian propagation

  20. Time Sliced Thawed Gaussian Propagation Method n-dimensional implementation Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016). Yale University - Chemistry Department

  21. Time Sliced Thawed Gaussian Propagation Method n-dimensional implementation Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016). Yale University - Chemistry Department

  22. Time Sliced Thawed Gaussian Propagation Method n-dimensional implementation Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016). Yale University - Chemistry Department

  23. Time Sliced Thawed Gaussian Propagation Method n-dimensional propagation Kong, X.; Markmann, A.; Batista, V.S., A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A 120: 3260-3269(2016). Yale University - Chemistry Department

  24. Yale University - Chemistry Department

  25. Yale University - Chemistry Department

  26. A New Bosonization TechniqueThe Single Boson Representation Kenneth Jung, Xin Chen and Victor S. Batista Department of Chemistry, Yale University Kenneth Jung Xin Chen Yale University - Chemistry Department

  27. Holstein-Primakoff Representation Spin-Boson Hamiltonian [T. Holstein and H. PrimakoffPhys. Rev.58, 1098-1113 (1940)] Yale University - Chemistry Department

  28. Schwinger-Bosonization Schwinger-Jordan Transform [P. Jordan, Z. Phys.94, 531 (1935)] [J. Schwinger, in Quantum Theoryof Angular Momentum, editedby L. C. Biedenharnand H. V. Dam Academic, New York (1965)] Yale University - Chemistry Department

  29. Schwinger-Jordan Representation Jordan-Schwinger Transform Constraint: [P. Jordan, Z. Phys.94, 531 (1935)] [J. Schwinger, in Quantum Theoryof Angular Momentum, editedby L. C. Biedenharnand H. V. Dam Academic, New York (1965)] Yale University - Chemistry Department

  30. Schwinger-Jordan Representation Spin-Boson Hamiltonian [P. Jordan, Z. Phys.94, 531 (1935); J. Schwinger, in Quantum Theoryof Angular Momentum, editedby L. C. Biedenharnand H. V. Dam Academic, New York (1965)] Yale University - Chemistry Department

  31. Schwinger-Jordan Representation N-Level Hamiltonian [H.-D. Meyer and W. H. Miller J. Chem. Phys. (1979) 70, 3214; M. Thoss and G. Stock Phys. Rev. Lett.78, 578 (1997); V.S. Batista and W. H. Miller J. Chem. Phys.108, 498 (1998)] Yale University - Chemistry Department

  32. Harmonic Basis Set Yale University - Chemistry Department

  33. Matrix Representation of Boson Operators Yale University - Chemistry Department

  34. Single Boson Representation of Pjk= |j><k| Operators 6-level System: Single Boson Representation Yale University - Chemistry Department

  35. Single Boson Representation of Pjk= |j><k| Operators 6-level System: Single Boson Representation Yale University - Chemistry Department

  36. Single Boson Representation of Pjk= |j><k| Operators 6-level System: Single Boson Representation Recurrence Relation: Yale University - Chemistry Department

  37. N-level System: Single Boson Representation N-level System: Jordan-Schwinger Representation Yale University - Chemistry Department

  38. Two-level Systems: Single Boson Representation Yale University - Chemistry Department

  39. Two-level Systems: Single Boson Representation Yale University - Chemistry Department

  40. Single Boson DVR Hamiltonian H(x, p=0) x Yale University - Chemistry Department

  41. Single Boson DVR Hamiltonian Yale University - Chemistry Department

  42. Single Boson DVR Hamiltonian P(t) |Ψ(x)|, Re[Ψ(x)] t x Yale University - Chemistry Department

  43. Single Boson Representation of Pauli Matrices Yale University - Chemistry Department

  44. Single Boson Representation of Pauli Matrices Yale University - Chemistry Department

  45. Single Boson Representation of Pauli Matrices Yale University - Chemistry Department

  46. Single Boson Representation of Pauli Matrices Yale University - Chemistry Department

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