Recent Publications

 

Dominika Viglaska, Xiao-Gang WANG, AND Tucker Carrington, 
“Using a basis of products of contracted intra-molecular and contracted
inter-molecular functions to compute the ro-vibrational spectrum of H2O-HF”,
Journal of Chemical Physics 162, 144311-1 – 144311-16 (2025)

MARCIN STACHOWIAK, EWELINA GRABOWSKA, XIAO-GANG WANG, TUCKER CARRINGTON, KRZYSZTOF SZALEWICZ, AND PIOTR JANKOWSKI, 
“How important are monomer-flexibility effects for spectra H2–CO?”, Journal of Physical Chemistry Letters,  xxx, yyy-1 – zzz-w  (2025) 

Xiao-Gang Wang and Tucker Carrington, 
“Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H2O-C°żâ€, 
Molecular Physics xxx, yy-1 – yy-13 (2024)   DOI: 10.1080/00268976.2025.2466666 

Xiao-Gang Wang, Shuo Yang, Dong H.  Zhang, and Tucker Carrington, 
“A numerically exact calculation of vibration-rotation-tunnelling levels of water dimer on a new accurate potential energy surface:  achieving sub-cm-1 accuracy from the terahertz to the infrared”, 
Journal of Chemical Physics 163, 144308-1 – 144308-20 (2025)

 Aling Jing, Xiao-Gang Wang, Krzysztof Szalewicz, and Tucker Carrington, 
“Breaking  the 1 cm-1 error limit  in first-principles calculations  of water dimer vibration-rotation-tunnelling”,
Journal of Physical Chemistry Letters  16, 10923 – 10931 (2025)

Luca Corneo and Tucker Carrington,  
“Circumventing problems introduced by matrix asymmetry   in collocation calculations of vibrational spectra by exploiting near symmetry”,  
Journal of Chemical Physics 163, 054107-1 – 054107-9 (2025)

Xiao-Gang Wang and Tucker Carrington, 
“A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x body-fixed frame”, 
Physical Chemistry Chemical Physics, 26, 15181 – 15191  (2024) 
Selected by Editors as 2024 HOT PCCP article.  

Robert Wodraszka and Tucker Carrington Jr., 
“Using a pruned basis and a pruned collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations on general potential energy surfaces”, 
Journal of Chemical Physics, 160, 214121-1 – 214121-19 (2024)

SERGEI MANZHOS, TUCKER CARRINGTON, AND MANABU IHARA,
“Orders of coupling representations as a versatile framework for machine learning from sparse data in high-dimensional spaces”,
Artificial Intelligence Chemistry,  1, 100008-1 – 100008-10  (2023)

Michael Rey and Tucker Carrington, 
“Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups”, 
Journal of Chemical Physics,  161, 044102-1 – 044102-15  (2024)

Marcin Stachowiak, Ewelina Grabowska, Xiao-Gang Wang, Tucker Carrington Jr., Krzysztof Szalewicz, and Piotr Jankowski, 
“Theory cracks old data: rovibrational energy levels of orthoH2-CO derived from experiment”, 
Science Advances,  10, eadj8632-1 – eadj8632-7  (2024)

JESSE SIMMONS AND TUCKER CARRINGTON JR.,
“Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions:  avoiding quadrature”,
Selected as Editors Pick
Journal of Chemical Physics, 158 144115-1 – 144115-12 (2023)

SERGEI MANZHOS, MANABU IHARA, AND TUCKER CARRINGTON,
“Using Collocation to Solve the Schrödinger equation”,
Journal of Chemical Theory and Computation 19 1641-1656 (2023)

SANGEETH DAS KALLULLATHIL AND TUCKER CARRINGTON,
“Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree”,
Journal of Chemical Physics 158,  214102-1 – 214102-8 (2023)

NUOYAN YANG, SPENCER HILL, SERGEI MANZHOS, AND TUCKER CARRINGTON JR.,
“A local Gaussian Process method for fitting potential energy surfaces that obviates the need to invert large matrices”,
Journal of Molecular Spectroscopy 393, 111774-1 – 111774-5  (2023) 

XIAO-GANG WANG AND TUCKER CARRINGTON,
“Computing excited OH stretch states of water dimer in 12-D using contracted intermolecular and intramolecular basis functions”,
Journal of Chemical Physics 158, 084107-1 – 084107-22 (2023) 

DOMINIKA VIGLASKA, XIAO-GANG WANG, TUCKER CARRINGTON, AND DAVID TEW,
“Theoretical study of the rovibrational levels of H2°ż-±áčó”,
Journal of Molecular Spectroscopy 138, 111586-1 – 11587-15 (2022)

SANGEETH DAS KALLULLATHIL AND TUCKER CARRINGTON,
“Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank”,
Journal of Chemical Physics 155, 234105-1 – 234105-11 (2021)

SERGEI MANZHOS,  MANABU IHARA AND TUCKER CARRINGTON,
“Vibrational spectra with machine learning”,
in the book Quantum Chemistry in the Age of Machine Learning, Elsevier, edited by P. Dral (2022) 

TUCKER CARRINGTON,
“Collocation methods for computing vibrational spectra”,
in the book A Computational Approach to Vibrational Dynamics of Molecules, World Scientific Press, edited by J. Bowman (2021)

JESSE SIMMONS AND  TUCKER CARRINGTON,
“Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials”,
Chemical Physics Letters 781, 138967-1 – 138967-5 (2021)

ROBERT WODRASZKA AND TUCKER CARRINGTON JR.,
“A rectangular collocation multi-configuration time-dependent Hartree method using more points than basis functions”,
Journal of Chemical Physics 154, 114107-1 – 114107-10 (2021)

XIAO-GANG WANG AND TUCKER CARRINGTON,
“Using nondirect product Wigner D basis functions and the Symmetry Adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4-H2°żâ€,
J. Chem. Phys. 154,  124112-1 – 124112-19    (2021)

SERGEI MANZHOS AND TUCKER CARRINGTON,
Roadmap on Machine Learning in Electronic Structure in Electronic Structure,
J. Phys. D: Appl. Phys. YY zz-1 – zz-w (2021)

TUCKER CARRINGTON,
“Using collocation to study molecular vibrations”,
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [special issue on molecular dynamics] 248, 119158-1 -- 119158-7 (2021)

ERNESTO Q.  SANCHEZ, RICHARD DAWES, XIAO-GANG WANG AND 
TUCKER CARRINGTON,
“Computational study of the ro-vibrational spectrum of N2-CO2”,
Physical Chemistry Chemical Physics 22, 22674-22683 (2020)

SERGEI MANZHOS AND TUCKER CARRINGTON,
“Advances in rectangular collocation for solution of the Schroedinger equation: from obviating integrals to machine learning”, Lecture Notes Series, The National University of Singapore, Institute for Mathematical Sciences, Vol 39, Editor: Berthold-Georg Englert,
xxx , yyy-1 -- yyy-nm (2021)

SERGEI MANZHOS AND TUCKER CARRINGTON,
“Neural Network Potential Energy Surfaces for Small Molecules and Reactions”,
Chemical Reviews 21,    10187-10217 (2020)

XIAO-GANG WANG AND TUCKER CARRINGTON JR.,
“A variational calculation of vibrational levels of vinyl radical”,
Journal of Chemical Physics 152, 204311-1 -- 204311-19 (2020)

ROBERT WODRASZKA AND TUCKER CARRINGTON JR.,
“A collocation-based multi-configuration time-dependent Hartree method using mode combination and improved relaxation”,
Selected as Editors Pick,
Journal of Chemical Physics 152, 164117-1 – 164117-9 (2020)

JESSE SIMMONS, XIAO-GANG WANG, TUCKER CARRINGTON JR.,
“A computational study of the ro-vibrational spectra of CH2D+ and CD2±á+”,
Journal of Physical Chemistry A, 123, 10281 – 10289 (2019) [Special issue celebrating the 75th anniversary of the International Symposium on Molecular Spectroscopy] 

N. MOHANKUMAR AND TUCKER CARRINGTON JR.,
“A comparison of methods for determining the time step when propagating with the Lanczos algorithm”
Mathematics, 7, 1109-1 – 1109-9 (2019) [203]

EDUARDO CASTRO-JUAREZ, XIAO-GANG WANG, TUCKER CARRINGTON, ERNESTO QUINTAS SANCHEZ, AND RICHARD DAWES
“Computational study of the ro-vibrational spectrum of CO-CO2”,
Journal of Chemical Physics 151, 084307-1 – 084307-11 (2019)

XIAO-GANG WANG AND TUCKER CARRINGTON JR.,
“Using quadrature and an iterative eigensolver to compute the-fine-structure ro-vibrational levels of Van der Waals complexes: NH(3∑- )-He, O2 (3∑g - )-Ar, and O2(3∑g - ) -He”,
J. Chemical Physics 151, 054101-1 -- 054101-12 (2019)

JONAS KU, ADITYA KAMATH, TUCKER CARRINGTON, SERGEI MANZHOS.
“Machine learning optimization of the collocation point set for solving the electronic Schrödinger equation”,
J. Phys. Chem A .123, 10631 –10642 (2019)

EMIL ZAK AND TUCKER CARRINGTON JR.,
“Using collocation and a hierarchical basis to solve the vibrational Schroedinger equation”,
J. Chem. Phys. 150, 204108 -1 –- 204108 -11 (2019)

ROBERT WODRASZKA AND TUCKER CARRINGTON JR.,
“Efficiently transforming from values of a function on a sparse grid to basis coefficients”,
Proceedings of the Sparse Grids and Applications Conference Munich 2018, x-yy (2019) [198]

ROBERT WODRASZKA AND TUCKER CARRINGTON JR,
“A pruned collocation-based multi-configuration time-dependent Hartree approach using a Smolyak grid for solving the Schroedinger equation with a general potential energy surface”,
Selected as Editors Pick,
J. Chem. Phys. 150,154108-1 –154108-12 (2019)

SERGEI MANZHOS AND TUCKER CARRINGTON JR.,
“Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation”,
J. Chem. Phys. 149, 204105-1 – 204105- 9 (2018)

XIAO-GANG WANG AND TUCKER CARRINGTON JR.,
“Computing tunnelling splittings of HOD dimer”,
Physical Chemistry Chemical Physics 21, 3527-3536 (2019)