Chinese Version

Prof.
Dr. Ruixue XU
Department of Chemical Physics
University of Science and Technology of China
Hefei, Anhui 230026, China
Email: rxxu@ustc.edu.cn


Research
Interests


Theoretical
chemical physics: dynamics of complex molecular systems; fundamental
theory and numerical methods for dynamics of complex systems; quantum
statistics, quantum control, electron transfer and energy transfer
processes, chemical reactions and nonlinear spectroscopy in condensed
phases.


Publications

1.

"Selective
bond breaking in a polyatomic molecule",
J.
X. Cheng, R. X. Xu, Q. Shi, H. Lin, and Q. S. Zhu,
Chin.
J. Chem. Phys. 11, 5304 (1998).

2.

"A
simple theory of optimal coherent control",
R.
X. Xu, J. X. Cheng, and Y. J. Yan,
J. Phys. Chem. A
103, 106118 (1999).

3.

"Unified
approach to the BlochRedfield theory and quantum FokkerPlanck
equations",
Y.
J. Yan, F. Shuang, R. X. Xu, J. X. Cheng, X. Q. Li, C. Yang, and H. Y.
Zhang,
J. Chem. Phys. 113, 206878 (2000).

4.

"Cavity
quantum electrodynamics in the presence of energy relaxation and pure
dephasing:
A
unified quantum master equation approach",
R.
X. Xu, Y. J. Yan, and X. Q. Li,
Phys. Rev. A 65, 023807 (2002).

5.

"Quantum
chemical construction of a reduced reaction Hamiltonian and T1relaxation
and pure T2dephasing rates for the proton transfer in
3chlorotropolone",
R. X. Xu, Y. J. Yan, and O. Kühn,
Eur. Phys. J. D 19, 293305 (2002).

6.

"Theory
of open quantum systems",
R.
X. Xu and Y. J. Yan,
J. Chem. Phys. 116, 9196206 (2002).

7.

"Optimal
pumpdump control and timefrequency resolved spectroscopy of
groundstate wavepacket focusing",
Z.
W. Shen, V. Engle, R. X. Xu, J. X. Cheng, and Y. J. Yan,
J. Chem. Phys. 117, 61427 (2002).

8.

"Influence
of dissipation on the stimulated Raman adiabatic passage",
Y.
Mo, R. X. Xu, and Y. J. Yan,
Chin. J. Chem. Phys.
15, 23740 (2002).

9.

"A dynamic meanfield theory
for dissipative interacting manyelectron systems",
S.
Yokojima, G. H. Chen, R. X. Xu, and Y. J. Yan,
Chem. Phys.
Lett. 369, 495503 (2003).

10.

"A
dynamic mean field theory for dissipative interacting manyelectron
systems:
Markovian
formalism and its implementation",
S.
Yokojima, G. H. Chen, R. X. Xu, and Y. J. Yan,
J. Comput. Chem.
24, 208392 (2003).

11.

"NonMarkovian
quantum dissipation in the presence of external fields",
R.
X. Xu, Y. Mo, P. Cui, S. H. Lin, and Y. J. Yan,
in
Progress in Theoretical Chemistry and Physics, Vol. 12: Advanced Topics
in Theoretical Chemical Physics,
edited
by J. Maruani, R. Lefebvre, and E. Brändas, pages 740, Kluwer,
Dordrecht, 2003.

12.

"Optimal
control of quantum nonMarkovian dissipation: Reduced Liouvillespace
theory",
R.
X. Xu, Y. J. Yan, Y. Ohtsuki, Y. Fujimura, and H. Rabitz,
J. Chem. Phys. 120, 66008 (2004).

13.

"Correlation
and response functions with nonMarkovian dissipation: A reduced
Liouvillespace theory",
Y.
Mo, R. X. Xu, P. Cui, and Y. J. Yan,
J. Chem. Phys. 122, 084115 (2005).

14.

"Quantum
mechanics of dissipative systems",
Y.
J. Yan and R. X. Xu,
Annu. Rev. Phys. Chem. 56, 187219 (2005).

15.

"Exact
quantum master equation via the calculus on path integrals",
R.
X. Xu, P. Cui, X. Q. Li, Y. Mo, and Y. J. Yan,
J. Chem. Phys. 122, 041103 (2005).

16.

"Kinetics
and thermodynamics of electron transfer in Debye solvents:
An
analytical and nonperturbative reduced density matrix theory",
P.
Han, R. X. Xu, B. Q. Li, J. Xu, P. Cui, Y. Mo, and Y. J. Yan,
J. Phys. Chem. B
110, 11438443 (2006).

17.

"Electron
transfer theory revisited: Quantum solvation effect",
P.
Han, R. X. Xu, P. Cui, Y. Mo, G. Z. He, and Y. J. Yan,
J. Theore. & Comput. Chem. 5, 68592 (2006).

18.

"Electron
transfer theory revisit: Motional narrowing induced nonMarkovian rate
processes",
Y.
Chen, R. X. Xu, H. W. Ke, and Y. J. Yan,
Chin. J. Chem. Phys. 20,
43844 (2007).

19.

"The
quantum solvation, adiabatic versus nonadiabatic, and Markovian versus
nonMarkovian nature of
electron
transfer rate processes",
R.
X. Xu, Y. Chen, P. Cui, H. W. Ke, and Y. J. Yan,
J. Phys. Chem. A
111, 961826 (2007).

20.

"Quantum
dissipation  From path integral to hierarchical equations of motion and
to continued fraction formalisms", R. X. Xu, J. Xu, P. Cui, B. Q.
Li, and Y. J. Yan,
in
Dynamics of Open Quantum Systems,
edited
by K. H. Hughes, pages
3544, CCP6, Daresbury, 2007.

21.

"Dynamics
of quantum dissipation systems interacting with bosonic canonical bath:
Hierarchical
equations of motion approach",
R. X. Xu and Y. J. Yan,
Phys. Rev. E 75, 031107
(2007).

22.

"Dynamics
of quantum dissipation systems interacting with fermion and boson
grand
canonical bath ensembles: Hierarchical equations of motion
approach",
J.
S. Jin, S. Welack, J. Y. Luo, X. Q. Li, P. Cui, R. X. Xu and Y. J. Yan,
J. Chem. Phys. 126, 134113 (2007).

23.

"Introduction
to dynamics of quantum dissipative systems", R. X. Xu and Y. J. Yan,
in Theoretical Chemistry: Principles and
Applications, Chapter
12, pages 551577, in Chinese,
edited by Z. G. Shuai and J. S.
Shao, Science Press, Beijing,
2008.

24.

"Purity
preservation of quantum systems by resonant fields", Y. S. Lou, S. Cong, and R. X. Xu,
Proceedings of the 7th
Asian Control Conference, pages 959963, 2009.

25.

"Exact
dynamics of driven Brownian oscillators",
R.
X. Xu, B. L. Tian, J. Xu, and Y. J. Yan,
J. Chem. Phys. 130, 074107 (2009).

26.

"Efficient
hierarchical Liouville space propagator to quantum dissipative
dynamics",
Q.
Shi, L. P. Chen, G. J. Nan, R. X. Xu, and Y. J. Yan,
J. Chem. Phys. 130, 084105 (2009).

27.

"Electron
transfer dynamics: Zusman equation versus exact theory",
Q.
Shi, L. P. Chen, G. J. Nan, R. X. Xu, and Y. J. Yan,
J. Chem. Phys. 130, 164518 (2009).

28.

"Hierarchical
quantum master equation with semiclassical Drude dissipation",
R.
X. Xu, B. L. Tian, J. Xu, Q. Shi, and Y. J. Yan,
J. Chem. Phys. 131, 214111 (2009).

29.

"Exact
quantum dissipative dynamics under external timedependent driving
fields",
J.
Xu, R. X. Xu, and Y. J. Yan,
New J. Phys. 11, 105037 (2009).

30.

"Hierarchical
theory of quantum dissipation: Partial fraction decomposition
scheme",
J.
Xu, R. X. Xu, M. Luo, and Y. J. Yan,
Chem.
Phys. 370, 109114 (2010).

31.

"Padé
spectrum decomposition of Fermi function and Bose function",
J.
Hu, R. X. Xu, and Y. J. Yan,
J.
Chem. Phys. 133, 101106 (2010).

32.

"Biexponential
theory of Drude dissipation via hierarchical quantum master
equation",
B.
L. Tian, J. J. Ding, R. X. Xu, and Y. J. Yan,
J.
Chem. Phys. 133, 114112 (2010).

33.

"Evaluations
on some perturbative quantum dissipation approaches",
Y.
Zhang, J. J. Ding, and R. X. Xu,
Chin. J. Chem. Phys. 23,
6558 (2010).

34.

"Hierarchical
dynamics of correlated systemenvironment coherence and optical
spectroscopy",
K.
B. Zhu, R. X. Xu, H. Y. Zhang, J. Hu, and Y. J. Yan,
J. Phys. Chem. B
115, 567884 (2011).

35.

"Padé
spectrum decompositions of quantum distribution functions and
optimal
hierarchical equations of motion construction for quantum open
systems",
J.
Hu, M. Luo, F. Jiang, R. X. Xu, and Y. J. Yan,
J.
Chem. Phys. 134, 244106 (2011).

36.

"Simulation
of chemical isomerization reaction dynamics on a NMR quantum
simulator",
D.
W. Lu, N. Y. Xu, R. X. Xu, H. W. Chen, J. B. Gong, X. H. Peng, and J. F.
Du,
Phys.
Rev. Lett. 107, 020501 (2011), Supplementary Information.

37.

"Advancing
hierarchical equations of motion for efficient evaluation of coherent
twodimensional spectroscopy",
J.
Xu, R. X. Xu, D. Abramavicius, H. D. Zhang, and Y. J. Yan,
Chin. J. Chem. Phys. 24,
497506 (2011), http://lanl.arxiv.org/abs/1109.6168v1.

38.

"Optimized
hierarchical equations of motion theory for Drude dissipation and
efficient
implementation to nonlinear spectroscopies",
J.
J. Ding, J. Xu, J. Hu, R. X. Xu, and Y. J. Yan,
J.
Chem. Phys. 135, 164107 (2011).

39.

"Optimizing
hierarchical equations of motion for quantum dissipation and
quantifying
quantum bath effects on quantum transfer mechanisms",
J.
J. Ding, R. X. Xu, and Y. J. Yan,
J.
Chem. Phys. 136, 224103 (2012).

40.

"Hierarchical
equations of motion for quantum dissipation and quantum transport",
X.
Zheng, R. X. Xu, J. Xu, J. S. Jin, J. Hu, and Y. J. Yan,
Prog.
Chem. 24, 112952 (2012).

41.

"Experimental
study of quantum simulation for quantum chemistry with a nuclear magnetic
resonance simulator",
D.
W. Lu, N. Y. Xu, B. R. Xu, Z. K. Li, H. W. Chen, X. H. Peng, R. X. Xu,
and J. F. Du,
Philos.
Transact. R. Soc. AMath. Phys. & Eng. Sci. 370, 473447 (2012) (DOI:
10.1098/rsta.2011.0360).

42.

"Quantum
chemistry simulation on quantum computers: Theories and
experiments",
D.
W. Lu, B. R. Xu, N. Y. Xu, Z. K. Li, H. W. Chen, X. H. Peng, R. X. Xu,
and J. F. Du,
Phys. Chem. Chem. Phys. 14, 941120 (2012).

43.

"Correlated
driving and dissipation in twodimensional spectroscopy",
J.
Xu, H. D. Zhang, R. X. Xu, and Y. J. Yan,
J.
Chem. Phys. 138, 024106 (2013).

44.

"Quantum
dynamics in dissipative molecular systems",
H.
D. Zhang, J. Xu, R. X. Xu, and Y. J. Yan,
in
Advances in MultiPhoton Processes and Spectroscopy: Volume 21, Chapter
5, pp.177209,
edited
by S. H. Lin, A. A. Villaeys, and Y. Fujimura, published by World
Scientific, 2013.

45.

"Modified
Zusman equation for quantum solvation dynamics and rate processes",
H.
D. Zhang, J. Xu, R. X. Xu, and Y. J. Yan,
in
Reaction Rate Constant Computations: Theories and Applications,
RSC
Theoretical and Computational Chemistry Series No. 6, Chapter 13,
pp.319336,
edited
by KeLi Han and TianShu Chu, published by RSC Publishing, 2013.

46.

"NonMarkovian
response of ultrafast coherent electronic ring currents
in
chiral aromatic molecules in a condensed phase",
H.
Mineo, S. H. Lin, Y. Fujimura, J. Xu, R. X. Xu, and Y. J. Yan,
J.
Chem. Phys. 139, 214306 (2013).

47.

"Nonperturbative
spin–boson and spin–spin dynamics and nonlinear Fano interferences:
A
unified dissipaton theory based study",
H.
D. Zhang, R. X. Xu, X. Zheng, and Y. J. Yan,
J. Chem. Phys. 142, 024112 (2015).

48.

"Improving
the efficiency of hierarchical equations of motion approach and
application to
coherent
dynamics in Aharonov–Bohm interferometers”,
D.
Hou, S. K. Wang, R. L. Wang, L. Z. Ye, R. X. Xu, X. Zheng, and Y. J. Yan,
J. Chem. Phys. 142, 104112 (2015).

49.

"Dissipaton
equation of motion with controlled truncation",
Y.
Kong, H. D. Zhang, Y. M. Wang, R. X. Xu, and Y. J. Yan,
Chin. J. Chem. Phys. 28, 40914 (2015).

50.

"Dissipaton
equation of motion for systemandbath interference dynamics",
R.
X. Xu, H. D. Zhang, X. Zheng, and Y. J. Yan,
Sci. China Chem. 58, 181624 (2015).

51.

"Dissipaton
equation of motion approach to open quantum systems",
Y.
J. Yan, J. S. Jin, R. X. Xu, and X. Zheng,
Front. Phys. 11, 110306 (2016).

52.

"Electronic
structures and thermoelectric properties of twodimensional MoS2/MoSe2
heterostructures",
T.
M. Wu, R. X. Xu, X. Zheng, and W. Zhuang,
Chin. J. Chem. Phys. 29, 44552 (2016).

53.

"HEOMQUICK:
a program for accurate, efficient, and universal characterization of
strongly
correlated quantum impurity systems”,
L.
Z. Ye, X. L. Wang, D. Hou, R. X. Xu, X. Zheng, and Y. J. Yan,
WIREs Comput Mol Sci 6, 60838 (2016).

54.

"Solventinduced
polarization dynamics and coherent twodimensional spectroscopy:
Dissipaton
equation of motion approach",
H.
D. Zhang, Q. Qiao, R. X. Xu, and Y. J. Yan,
Chem. Phys. 481, 23744 (2016).

55.

"Effects
of Herzberg–Teller vibronic coupling on coherent excitation energy
transfer",
H.
D. Zhang, Q. Qiao, R. X. Xu, and Y. J. Yan,
J. Chem. Phys. 145, 204109 (2016).

56.

"Minimumexponents
ansatz for molecular dynamics and quantum dissipation",
J.
J. Ding, H. D. Zhang, Y. Wang, R. X. Xu, X. Zheng, and Y. J. Yan,
J. Chem. Phys. 145, 204110 (2016).

57.

"Fokker–Planck
quantum master equation for mixed quantum–semiclassical dynamics",
J.
J. Ding, Y. Wang, H. D. Zhang, R. X. Xu, X. Zheng, and Y. J. Yan,
J. Chem. Phys. 146, 024104 (2017).

58.

"Efficient
steadystate solver for hierarchical quantum master equations",
H.
D. Zhang, Q. Qiao, R. X. Xu, X. Zheng, and Y. J. Yan,
J. Chem. Phys. 147, 044105 (2017).

59.

"Davydov
collective vibrational modes and infrared spectrum features in aniline
crystal:
Influence
of geometry change induced by van der Waals interactions",
Y.
Kong, D. Hou, H. D. Zhang, X. Zheng, and R. X. Xu,
J. Phys. Chem. C 121, 1886775 (2017).

60.

"Theory
of quantum dissipation in a class of nonGaussian environments",
R.
X. Xu, Y. Liu, H. D. Zhang, and Y. J. Yan,
Chin. J. Chem. Phys. 30, 395403 (2017).

61.

"Theories
of quantum dissipation and nonlinear coupling bath descriptors",
R.
X. Xu, Y. Liu, H. D. Zhang, and Y. J. Yan,
J. Chem. Phys. 148, 114103 (2018).




