PUBLICATIONS

62.How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E+σ) dynamics

J. Chen, J. Lee, W. Dou. arXiv:2410.18369 (2024). Download
61.Memory Kernel Coupling Theory: Obtain Time Correlation Function from Higher-order Moments

W. Liu, Y. Su, Y. Wang, W. Dou. arXiv:2407.01923(2024). Download
60.Interband and intraband transitions, as well as charge mobility in driven two-band model with electron phonon coupling

Y. Wang, W. Dou. arXiv:2406.17817(2024). Download
59.Enhancement of Chiral-Induced Spin Selectivity via Circularly Polarized Light

W. Liu, J. Chen, W. Dou. arXiv:2402.00903(2024). Download
58.Optical Regulation of Chiral-Induced Spin Selectivity

W. Liu, J. Chen, W. Dou. arXiv:2310.10929 (2023). Download
57.Floquet nonadiabatic dynamics in open quantum systems

V. Mosallanejad, Y. Wang, J. Chen, W. Dou. arXiv:2303.08501(2023). Download
56.Stochastic Resolution of Identity to CC2 for Large Systems: Ground State and Triplet Excitation Energy Calculations

C. Zhao, J. Lee, W. Dou. J. Phys. Chem. A 128, 9302 (2024). Download
55.First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer

G. Meng, J. Gardner, N. Hertl, W. Dou, R. J. Maurer, B. Jiang. Phys. Rev. Lett. 133, 036203 (2024). Download
54.Polaritons under Extensive Disordered Gas-Phase Molecular Rotations in a Fabry–Pérot Cavity

W. Liu, J. Chen, W. Dou. J. Phys. Chem. C 128, 12544 (2024). Download
53.Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion

R. Bi, Y. Su, Y. Wang, L. Sun, W. Dou. J. Chem. Phys. 161, 024105 (2024). Download
52.Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorentz-like Force in Quantum Transport

J. Chen, W. Liu, V. Mosallanejad, W. Dou. J. Phys. Chem. C 128, 11219 (2024). Download
51.Stochastic resolution of identity to CC2 for large systems: excited state properties

C. Zhao, Q. Ou, J. Lee, W. Dou. J. Chem. Theory Comput. 20, 5188 (2024). Download
50.Floquet nonadiabatic mixed quantum–classical dynamics in periodically driven solid systems

J. Chen, Y. Wang, W. Dou. J. Chem. Phys. 160, 214101 (2024). Download
49.Floquet non-equilibrium Green’s function and Floquet quantum master equation for electronic transport: The role of electron-electron interactions and spin current with circular light

V. Mosallanejad, Y. Wang, W. Dou. J. Chem. Phys. 160, 164102 (2024). Download
48.Electronic friction near metal surface: Incorporating nuclear quantum effect with ring polymer molecular dynamics

R. Bi, W. Dou. J. Chem. Phys. 160, 074110 (2024). Download
47.Nonadiabatic dynamics near metal surfaces with periodic drivings: A generalized surface hopping in Floquet representation

Y. Wang, V. Mosallanejad, W. Liu, W. Dou. J. Chem. Theory Comput. 20, 644 (2024). Download
46.Electron transfer at molecule-metal interfaces under Floquet engineering: Rate constant and Floquet Marcus theory

Y. Wang, W. Dou. ACS Phys. Chem Au. 4, 160 (2023). Download
45.Periodically driven open quantum systems with vibronic interaction: Resonance effects and vibrationally mediated decoupling

J. Bätge, Y. Wang, A. Levy, W. Dou, M. Thoss. Phys. Rev. B 108, 195412 (2023). Download
44.Predicting rate kernels via dynamic mode decomposition

W. Liu, Z. Chen, Y. Su, Y. Wang, W. Dou. J. Chem. Phys. 159, 144110 (2023). Download
43.Nonadiabatic dynamics near metal surfaces under Floquet engineering: Floquet electronic friction vs Floquet surface hopping

Y. Wang, W. Dou. J. Chem. Phys. 159, 094103 (2023). Download
42.The cell-centered Finite-Volume self-consistent approach for heterostructures: 1D electron gas at the Si–SiO2 interface

V. Mosallanejad, H. Li, G. Cao, K. Chiu, W. Dou, G. Guo. J.Phys.:Condens. Matter 35 475301 (2023). Download
41.Nonadiabatic Dynamics Near Metal Surface With Periodic Drivings: A Floquet Surface Hopping Algorithm

Y. Wang, W. Dou. J. Chem. Phys. 158, 224109 (2023). Download
40.Floquet driven frictional effects

V. Mosallanejad, J. Chen, W. Dou. Phys. Rev. B 107, 184314 (2023). Download
39.Spin polarization through a molecular junction based on nuclear Berry curvature effects

H.H.Teh, W. Dou, J.E. Subotnik. Phys. Rev. B 106, 184302 (2022). Download
38.Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces

J. Chen, W. Dou, J. Subotnik. J. Chem. Theory Comput. 18, 7321 (2022). Download
37.Tunable Tribovoltaic Effect via Metal–Insulator Transition

R. Yang, Z. He, S. Lin, W. Dou, Z. Wang, H. Wang, J. Liu. Nano Lett. 22, 9084 (2022). Download
36.Numerical study of non-adiabatic quantum thermodynamics of the driven resonant level model: non-equilibrium entropy production and higher order corrections

K. Tong, W. Dou. J. Phys.:Condens. Matter.34 495703 (2022). Download
35.Time-Dependent Second-Order Green’s Function Theory for Neutral Excitations

W. Dou, J. Lee, J. Zhu, L. Mejía, D. R. Reichman, R. Baer, E. Rabani. J. Chem. Theory Comput. 18, 5221(2022). Download
34.Chemical reactions in imperfect cavities: enhancement, suppression, and resonance

J. P. Philbin, Y. Wang, P. Narang, W. Dou. J. Phys. Chem. C 126, 14908 (2022). Download
33.Nonadiabatically driven open quantum systems under out-of-equilibrium conditions: Effect of electron-phonon interaction

J. Bätge, A. Levy, W. Dou, M. Thoss. Phys. Rev. B 106, 075419 (2022). Download
32.Non-adiabatic quantum dynamics of tribovoltaic effects at sliding metal–semiconductor interfaces

G. Liu, J. Liu, W. Dou. Nano Energy 96, 107034 (2022). Download
31.Asymmetric Spin Transport in Colloidal Quantum Dot Junctions

J.P. Philbin, A. Levy, P. Narang, W. Dou. J. Phys. Chem. C 125, 26661 (2021). Download
30.Antisymmetric Berry Frictional Force At Equilibrium in the Presence of Spin-Orbit Coupling

H.H. Teh, W. Dou, J.E. Subotnik. Phys. Rev. B104, L201409 (2021). Download
29.Semiconductor-based dynamic heterojunctions as an emerging strategy for high direct-current mechanical energy harvesting

R. Yang, R. Xu, W. Dou, M. Benner, Q. Zhang, J. Liu. Nano Energy 83, 105849 (2021). Download
28.Modeling Energy Transfer in Quantum Thermal Machines

A. Levy, W. Dou. Physics 13, 129(2020). Download

publications before 2021

27.Electronic Structure for Multielectronic Molecules near a Metal Surface

J. Chen, Z. Jin, W. Dou, J. Subotnik. J. Phys. Chem. C 125, 2884 (2021). Download
26.Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects

A.J. Coffman, W. Dou, S. Hammes-Schiffer, J.E. Subotnik. J. Chem. Phys.152, 234108 (2020). Download
25.Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green's Function Theory

W. Dou, M. Chen, T.Y. Takeshita, R. Baer, D. Neuhauser, E. Rabani. J. Chem. Phys.153, 074113 (2020). Download
24.Universal approach to quantum thermodynamics of strongly coupled systems under nonequilibrium conditions and external driving

W. Dou, J. Bätge, A. Levy, M. Thoss. Phys.Rev.B101, 184304 (2020). Download
23.Configuration interaction approaches for solving quantum impurity models

Z. Jin, W. Dou, J.E. Subotnik. J. Chem. Phys.152, 064105 (2020). Download
22.Nonadiabatic Molecular Dynamics at Metal surfaces

W. Dou, J.E. Subotnik. Phys. Chem. A124, 751(2020). Download
21.Stochastic resolution of identity for real-time second-order Green’s function: Ionization potential and quasi-particle spectrum

W. Dou, T.Y. Takeshita, M. Chen, R. Baer, D. Neuhauser, E. Rabani. J. Chem. Theory Comput.15, 6703 (2019). Download
20.Stochastic resolution of identity second-order Matsubara Green’s function theory

T.Y. Takeshita, W. Dou, D.G.A. Smith, W.A. de Jong, R. Baer, D. Neuhauser, E. Rabani. J. Chem. Phys.151, 044114 (2019). Download
19.A complete quasiclassical map for the dynamics of interacting fermions

A. Levy, W. Dou, E. Rabani, D.T. Limmer. J. Chem. Phys.150, 234112 (2019). Download
18.A demonstration of consistency between the quantum classical Liouville equation and Berry’s phase and curvature for the case of complex Hamiltonians

J. Subotnik, G. Miao, N. Bellonzi, H.H. Teh, W. Dou. J. Chem. Phys.151, 074113 (2019). Download
17.Perspective: How to understand electronic friction

W. Dou, J.E. Subotnik. J. Chem. Phys.148, 230901 (2018). Download
16.Universal approach to quantum thermodynamics in the strong coupling regime

W. Dou, M.A. Ochoa, A. Nitzan, J.E. Subotnik. Phys. Rev. B98, 134306 (2018). Download
15.Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium

W. Dou, J.E. Subotnik. Phys. Rev. B97, 064303 (2018). Download
14.A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport

W. Dou, C. Schinabeck, M. Thoss, J.E. Subotnik. J. Chem. Phys.148, 102317 (2018). Download
13.Vibrational relaxation at a metal surface: Electronic friction versus classical master equations

G. Miao, W. Dou, J. Subotnik. J. Chem. Phys.147, 224105 (2017). Download
12.Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon-Tully model at equilibrium

W. Dou, J.E. Subotnik. Phys. Rev. B96, 104305 (2017). Download
11.Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions

W. Dou, G. Miao, J.E. Subotnik. Phys. Rev. Lett.119,046001 (2017). Download
10.A generalized surface hopping algorithm to model nonadiabatic dynamics near metal surfaces: The case of multiple electronic orbitals

W. Dou, J.E. Subotnik. J. Chem. Theory Comput.13,2430 (2017). Download
9.Electronic friction near metal surfaces: A case where molecule-metal couplings depend on nuclear coordinates

W. Dou, J.E. Subotnik. J. Chem. Phys.146,092304 (2017). Download
8.A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states

W. Dou, J.E. Subotnik. J. Chem. Phys.145, 054102 (2016). Download
7.Dynamics of Barrier Crossings for the Generalized Anderson–Holstein Model: Beyond Electronic Friction and Conventional Surface Hopping

W. Ouyang, W. Dou, A. Jain, J.E. Subotnik. J. Chem. Theory Comput.12, 4178 (2016). Download
6.Molecular electronic states near metal surfaces at equilibrium using potential of mean force and numerical renormalization group methods: Hysteresis revisited

W. Dou, A. Nitzan, J.E. Subotnik. J. Chem. Phys.144, 074109 (2016). Download
5.A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit

W. Dou, J.E. Subotnik. J. Chem. Phys.144, 024116 (2016). Download
4.Frictional effects near a metal surface

W. Dou, A. Nitzan, J.E. Subotnik. J. Chem. Phys.143, 054103 (2015). Download
3.Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture

W. Dou, A. Nitzan, J.E. Subotnik. J. Chem. Phys.142, 234106 (2015). Download

Erratum: J. Chem. Phys. 143, 189902 (2015). Download
2.Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model

W. Dou, A. Nitzan, J.E. Subotnik. J. Chem. Phys.142, 084110 (2015). Download
1.Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes

W. Ouyang, W. Dou, J.E. Subotnik. J. Chem. Phys.142, 084109 (2015). Download

PUBLICATIONS

62.How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E+σ) dynamics

61.Memory Kernel Coupling Theory: Obtain Time Correlation Function from Higher-order Moments

60.Interband and intraband transitions, as well as charge mobility in driven two-band model with electron phonon coupling

59.Enhancement of Chiral-Induced Spin Selectivity via Circularly Polarized Light

58.Optical Regulation of Chiral-Induced Spin Selectivity

57.Floquet nonadiabatic dynamics in open quantum systems

56.Stochastic Resolution of Identity to CC2 for Large Systems: Ground State and Triplet Excitation Energy Calculations

55.First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer

54.Polaritons under Extensive Disordered Gas-Phase Molecular Rotations in a Fabry–Pérot Cavity

53.Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion

52.Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorentz-like Force in Quantum Transport

51.Stochastic resolution of identity to CC2 for large systems: excited state properties

50.Floquet nonadiabatic mixed quantum–classical dynamics in periodically driven solid systems

49.Floquet non-equilibrium Green’s function and Floquet quantum master equation for electronic transport: The role of electron-electron interactions and spin current with circular light

48.Electronic friction near metal surface: Incorporating nuclear quantum effect with ring polymer molecular dynamics

47.Nonadiabatic dynamics near metal surfaces with periodic drivings: A generalized surface hopping in Floquet representation

46.Electron transfer at molecule-metal interfaces under Floquet engineering: Rate constant and Floquet Marcus theory

45.Periodically driven open quantum systems with vibronic interaction: Resonance effects and vibrationally mediated decoupling

44.Predicting rate kernels via dynamic mode decomposition

43.Nonadiabatic dynamics near metal surfaces under Floquet engineering: Floquet electronic friction vs Floquet surface hopping

42.The cell-centered Finite-Volume self-consistent approach for heterostructures: 1D electron gas at the Si–SiO2 interface

41.Nonadiabatic Dynamics Near Metal Surface With Periodic Drivings: A Floquet Surface Hopping Algorithm

40.Floquet driven frictional effects

39.Spin polarization through a molecular junction based on nuclear Berry curvature effects

38.Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces

37.Tunable Tribovoltaic Effect via Metal–Insulator Transition

36.Numerical study of non-adiabatic quantum thermodynamics of the driven resonant level model: non-equilibrium entropy production and higher order corrections

35.Time-Dependent Second-Order Green’s Function Theory for Neutral Excitations

34.Chemical reactions in imperfect cavities: enhancement, suppression, and resonance

33.Nonadiabatically driven open quantum systems under out-of-equilibrium conditions: Effect of electron-phonon interaction

32.Non-adiabatic quantum dynamics of tribovoltaic effects at sliding metal–semiconductor interfaces

31.Asymmetric Spin Transport in Colloidal Quantum Dot Junctions

30.Antisymmetric Berry Frictional Force At Equilibrium in the Presence of Spin-Orbit Coupling

29.Semiconductor-based dynamic heterojunctions as an emerging strategy for high direct-current mechanical energy harvesting

28.Modeling Energy Transfer in Quantum Thermal Machines

publications before 2021

27.Electronic Structure for Multielectronic Molecules near a Metal Surface

26.Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects

25.Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green's Function Theory

24.Universal approach to quantum thermodynamics of strongly coupled systems under nonequilibrium conditions and external driving

23.Configuration interaction approaches for solving quantum impurity models

22.Nonadiabatic Molecular Dynamics at Metal surfaces

21.Stochastic resolution of identity for real-time second-order Green’s function: Ionization potential and quasi-particle spectrum

20.Stochastic resolution of identity second-order Matsubara Green’s function theory

19.A complete quasiclassical map for the dynamics of interacting fermions

18.A demonstration of consistency between the quantum classical Liouville equation and Berry’s phase and curvature for the case of complex Hamiltonians

17.Perspective: How to understand electronic friction

16.Universal approach to quantum thermodynamics in the strong coupling regime

15.Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium

14.A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport

13.Vibrational relaxation at a metal surface: Electronic friction versus classical master equations

12.Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon-Tully model at equilibrium

11.Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions

10.A generalized surface hopping algorithm to model nonadiabatic dynamics near metal surfaces: The case of multiple electronic orbitals

9.Electronic friction near metal surfaces: A case where molecule-metal couplings depend on nuclear coordinates

8.A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states

7.Dynamics of Barrier Crossings for the Generalized Anderson–Holstein Model: Beyond Electronic Friction and Conventional Surface Hopping

6.Molecular electronic states near metal surfaces at equilibrium using potential of mean force and numerical renormalization group methods: Hysteresis revisited

5.A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit

4.Frictional effects near a metal surface

3.Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture

Erratum: J. Chem. Phys. 143, 189902 (2015). Download

2.Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model

1.Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes