PIMD

The following is a list of publications that have used the PIMD code (including unpublished versions).

H. Wang, P. T. Salzbrenner, I. Errea, F. Peng, Z. Lu, H. Liu, L. Zhu, C. J. Pickard, Y. Yao, Nature Commun. 14, 1674 (2023).
"Quantum structural fluxion in superconducting lanthanum polyhydride"
H. Kwon, M. Shiga, H. Kimizuka, T. Oda, Acta Mater, 247, 118739 (2023).
"Accurate Description of Hydrogen Diffusivity in bcc Metals Using Machine-Learning Moment Tensor Potentials and Path-Integral Methods"
T. Murakami, K. Ogino, Y. Hashimoto, T. Takayanagi, ChemPhysChem, in press (2023). "Ring-polymer Molecular Dynamics Simulation for the Adsorption of H₂ on Ice Clusters (H₂O)_n (n=8, 10, and 12)"
T. Murakami, R. Iida, Y. Hashimoto, Y. Takahashi, S. Takahashi, T. Takayanagi, J. Phys. Chem. A 126, 9244 (2022).
"Ring-Polymer Molecular Dynamics and Kinetics for the H^– + C₂H₂ → H₂ + C₂H^– Reaction Using the Full-Dimensional Potential Energy Surface"
H. Suzuki, T. Otomo, K. Ogino, Y. Hashimoto, T. Takayanagi, ACS Earth Space Chem. 6, 1390 (2022).
"Nuclear Quantum Effects in H2 Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations"
M. Shiga, J. Comput. Chem., 43, 1864 (2022).
"Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics"
H. Kimizuka, B. Thomsen, M. Shiga, J. Phys. Energy 4, 034334 (2022) (13 pages).
"Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium"
B. Thomsen, M. Shiga, Phys. Chem. Chem. Phys., 24, 10851-10859 (2022).
"Structure of Liquid and Aqueous Water Isotopologues at Ambient Temperature from ab initio Path Integral Simulations"
D. Akazawa, T. Sasaki, M. Nagasaka, M. Shiga, J. Chem. Phys., 56, 044202 (2022) (7 pages).
"X-ray Absorption Spectra of Aqueous Cellobiose: Experiment and Theory"
Y. Watanabe, T. Nomoto, R. Arita, Phys. Rev. B, 105, 174111 (2022).
"Quantum and temperature effects on the crystal structure of superhydride LaH10: A path integral molecular dynamics study"
K. Yeo, K. Park, S. Jeong, Curr. Appl. Phys., 39, 62-69 (2022).
"Neural network approach to diffusion of B and N adatoms on the Pt (111) surface"
K. Saito, Y. Sugiura, T. Miyazaki, Y. Takahashi, T. Takayanagi, Phys. Chem. Chem. Phys., 23, 6950-6958 (2021).
"Quantum calculations of the photoelectron spectra of the OH−NH3 anion: implications for OH+NH3 -> H2O+NH2 reaction dynamics"
Y. Hashimoto, K. Saito, T. Takayanagi, H. Tachikawa, Phys. Chem. Chem. Phys., 23, 16958 (2021).
"Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster"
K. Saito, Y. Hashimoto, T. Takayanagi, J. Phys. Chem. A, 125, 10750-10756 (2021).
"Ring-Polymer Molecular Dynamics Calculations of Thermal Rate Coefficients and Branching Ratios for the Interstellar H₃⁺ + CO -> H₂⁺ + HCO⁺/HOC⁺ Reaction and Its Deuterated Analogue."
Y. Takahashi, Y. Hashimoto, K. Saito, T. Takayanagi, Molecules, 26, 7250 (2021).
"On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion."
B. Thomsen, M. Shiga, J. Chem. Phys., 155, 194107 (2021) (11 pages).
"Ab Initio Study of Nuclear Quantum Effects on Sub- and Supercritical Water"
A. Pal, S. Pal, S. Verma, M. Shiga, N. N. Nair, J. Comput. Chem., 42, 1996-2003 (2021).
"Mean Force Based Temperature Accelerated Sliced Sampling: Efficient Reconstruction of High Dimensional Free Energy Landscapes"
K. Kobayashi, Y. Nagai, M. Itakura, M. Shiga, J. Chem. Phys., 155, 034106 (2021) (9 pages).
"Self-learning hybrid Monte Carlo for isothermal-isobaric ensemble: Application to liquid silica"
T. Kondo, T. Sasaki, M. Shiga, J. Comput. Chem., 42, 1783-1791 (2021).
"The Mechanism of Sorbitol Dehydration in Hot Acidic Solutions"
H. Wang, Y. Yao, F. Peng, H. Liu, R. J. Hemley, Phys. Rev. Lett., 126, 117002 (2021).
"Quantum and Classical Proton Diffusion in Superconducting Clathrate Hydrides"
B. Thomsen, M. Shiga, J. Chem. Phys., 154, 084117 (2021).
"Nuclear Quantum Effects on Autoionization of Water Isotopologues Studied by Ab Initio Path Integral Molecular Dynamics"
T. Kondo, T. Sasaki, S. Ruiz Barragan, J. Ribas, M. Shiga, J. Comput. Chem., 42, 156-165 (2021).
"Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions"
L. Yan, Y. Yamamoto, M. Shiga, O. Sugino, Phys. Rev. B, 101 165414 (2020).
"Nuclear quantum effect for hydrogen adsorption on Pt(111)"
T. Miyazaki, Y. Watanabe, Y. Hashimoto, Y. Takahashi, Y. Sugiura, K. Saito, T. Takayanagi, J. Phys. Chem. A. 124, 9721 (2020).
"Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics"
Y. Nagai, M. Okumura, K. Kobayashi, M. Shiga, Phys. Rev. B (Rapid Commun.), 102, 041124 (2020).
"Self-learning hybrid Monte Carlo: A first principles approach"
T. Miyazaki, T. Takayanagi, Comput. Theor. Chem., 1163, 112537 (2019).
"Ionization dynamics of Ne-doped helium clusters at low temperature: Ring-polymer molecular dynamics simulations including electronically nonadiabatic transitions"
T. Ishiyama, A. Morita, J. Phys. Chem. Lett. 10, 5070-5075 (2019).
"Nuclear Quantum Effect on the chi(2) Band Shape of Vibrational Sum Frequency Generation Spectra of Normal and Deuterated Water Surfaces"
Y. Kawashima, K. Ishimura, M. Shiga, J. Chem. Phys., 150, 124103 (2019).
"Ab initio Quantum Mechanics/Molecular Mechanics Method with Periodic Boundaries Employing Ewald Summation Technique to Electron-Charge Interaction: Treatment of the Surface-Dipole Term"
Y. L. Chang, T. Sasaki, J. Ribas Arino, M. Machida, M. Shiga, J. Phys. Chem. B, 23, 1662-1671 (2019). "Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water"
M. Shiga, M. E. Tuckerman, J. Phys. Chem. Lett. 9, 6207–6214 (2018).
"Finding Free Energy Landmarks of Chemical Reactions"
Y. Watabe, T. Miyazaki, E. Ozama, T. Takayanagi, Y. Suzuki, Comp. Theo. Chem. 1140, 56-62 (2018).
"Theoretical interpretation of photoelectron spectrum of (Au-CO2)- anion"
E. Ozama, S. Adachi, T. Takayanagi, M. Shiga, Chem. Eur. J. 24, 12716-12721 (2018).
"Quantum simulation verifies the stability of an 18 coordinated actinium-helium complex"
M. Machida, K. Kato, M. Shiga. J. Chem. Phys. 148 102324 (2018).
"Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations."
S. Willow, Chem. Phys. Lett. 674, 33 (2017).
"Path integral molecular dynamics at zero thermal temperature"
Y. Seki, T. Takayanagi, M. Shiga, Phys. Chem. Chem. Phys., 19, 13798-13806, (2017).
"Photoexcited Ag ejection from a low-temperature He cluster: A simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics"
S. Ruiz-Barragan, J. Ribas-Arino, M. Shiga, Phys. Chem. Chem. Phys., 18, 32438-32447 (2016).
"The reaction mechanism of polyalcohol dehydration in hot pressurized water.
Y. Minoshima, Y. Seki, T. Takayanagi, M. Shiga, Chem. Phys. 472, 1-8 (2016).
"Effects of temperature and isotopic substitution on electron attachment dynamics of guanine-cytosine base pair: Ring-polymer and classical molecular dynamics simulations"
S. Ruiz-Barragan, K. Ishimura, M. Shiga, Chem. Phys. Lett., 646, 130-135 (2016).
"On the hierarchical parallelization of ab initio simulations"
T. Honda, Y. Minoshima, Y. Yokoi, T. Takayanagi and M. Shiga, Chem. Phys. Lett., 625, 174-178 (2015).
"Semiclassical dynamics of electron attachment to guanine-cytosine base pair"
M. Shiga, M. Masia, J. Chem. Phys., 139, 144103 (2013) (14 pages).
"Boundary based on Exchange Symmetry Theory for Multilevel Simulations II. Multiple Time Scale Approach"
M. Shiga, M. Masia, J. Chem. Phys., 139, 044120 (2013) (8 pages); (E) J. Chem. Phys., 139, 119901 (2013).
"Boundary based on Exchange Symmetry Theory for Multilevel Simulations I. Basic Theory"
K. Suzuki, M. Tachikawa, M. Shiga, J. Chem. Phys., 138, 184307 (2013) (7 pages).
"Temperature dependence on the structure of Zundel cation and its isotopomers"
A. Koizumi, M. Tachikawa, M. Shiga, Chem. Phys., 419, 44-49 (2013).
"Quantum fluctuation and vibrational dynamics of aqueous Cu⁺ and Ag⁺ clusters"
T. Yoshikawa, T. Takayanagi, H. Kimizuka, M. Shiga, J. Phys. Chem. C, 116, 23113-23119 (2012).
"Quantum-Thermal Crossover of Hydrogen and Tritium Diffusion in alpha-Iron"
M. Shiga, H. Fujisaki, J. Chem. Phys., 136, 184103 (2012) (11 pages).
"A quantum generalization of intrinsic reaction coordinate using path integral centroid coordinates"
K. Suzuki, H. Ishibashi, K. Yagi, M.Shiga, M. Tachikawa, Progress in Theoretical Chemistry and Physics B 26: Quantum Systems in Chemistry and Physics: Progress in Methods and Applications edited by K. Nishikawa et al., Chapter 10, 207-216 (2012).
"Ab initio path integral molecular dynamics simulations of F₂H^- and F₂H₃⁺"
T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa, Chem. Phys., 394, 46-51 (2012).
"Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations"
A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa, Int. J. Quant. Chem., 112, 136-139 (2012).
"Ab initio path integral simulation of AgOH(H₂O)"
S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa, J. Phys. Chem. A, 115, 11486?11494 (2011).
"Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations"
M. Daido, A. Koizumi, M. Shiga, M. Tachikawa, Theoret. Chem. Acc., 130, 385-391 (2011).
"Nuclear quantum effect on the structure of guanine cytosine pair"
P. Dopieralski, P. Anjukandi, M. Rueckert, M. Shiga, J. Ribas-Arino, D. Marx, J. Mater. Chem. 21, 8309-8316 (2011).
"On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores"
A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa, J. Chem. Phys. (communication), 134, 031101 (2011); (E) J. Chem. Phys. 134, 169901 (2011).
"A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation"
M. Sugimoto, M. Shiga, M. Tachikawa, Comp. Theor. Chem., 975, 31-37 (2011).
"Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters"
J. Ribas-Arino, M. Shiga, D. Marx, J. Am. Chem. Soc. 132, 10609-10614 (2010).
"Mechanochemical Transduction of Externally Applied Forces to Mechanophores"
T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa, Chem. Phys. Lett. 496, 14-19 (2010).
"Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations"
M. Shiga, K. Suzuki, M. Tachikawa, J. Chem. Phys. 132, 114104 (2010) (7 pages).
"The chemical shift of deprotonated water dimer: Ab initio path integral simulation"
K. Suzuki, M. Tachikawa, M. Shiga, J. Chem. Phys. 132, 144108 (2010) (7 pages).
"Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion ? Application to fluoride ion-water cluster"
S. D. Ivanov, A. Witt, M. Shiga, D. Marx, J. Chem. Phys. (communication), 132, 031101 (2010) (4 pages).
"On Artificial Frequency Shifts in Infrared Spectra obtained from Centroid Molecular Dynamics: Quantum Liquid Water"
A. Kakizaki, H. Motegi, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa, J. Molec. Struct. (THEOCHEM), 901, 1-8 (2009).
"Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H₂SO₄(H₂O)_n (n = 1-6) on semiempirical PM6 potential surfaces"
T. Takayanagi, K. Takahashi, A. Kakizaki, M. Shiga, M. Tachikawa, Chem. Phys. 358, 196-202 (2009).
"Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H₂O)₄ on a semiempirical potential energy surface"
A. Kaczmarek, M. Shiga, D. Marx, J. Phys. Chem. A, 113, 1985-1994 (2009).
"Quantum effects on vibrational and electronic spectra of hydrazine studied by on the fly ab initio ring polymer molecular dynamics"
J. Ribas-Arino, M. Shiga, D. Marx, Angew. Chem. Int. Ed. (communication) 48, 4190-4193 (2009).
"Understanding Covalent Mechanochemistry"
A. Witt, S. D. Ivanov, M. Shiga, H. Forbert, D. Marx, J. Chem. Phys. 130, 194510 (2009) (15 pages).
"On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy"
A. Nakayama, T. Taketsugu, M. Shiga, Chem. Lett. 38, 976-977 (2009).
"Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface"
J. Ribas-Arino, M. Shiga, D. Marx, Chem. Eur. J. (communication) 15, 13331-13335 (2009).
"Unravelling the mechanism of force-induced ring-opening of benzocyclobutenes"
T. Takayanagi, T. Yoshikawa, H. Motegi, M. Shiga, Chem. Phys. Lett. 482, 195-200 (2009).
"Path-integral molecular dynamics simulations for water anion clusters (H₂O)₅^- and (D₂O)₅^-"
T. Yoshikawa, H. Motegi, A. Kakizaki, T. Takayanagi, M. Shiga, M. Tachikawa, Chem. Phys. 365, 60-68 (2009).
"Path-integral molecular dynamics simulations of glycine-(H₂O)_n (n = 1-7) clusters on semiempirical PM6 potential energy surfaces"
T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, M. Tachikawa, J. Molec. Struct. (THEOCHEM) 869, 29-36 (2008).
"Molecular dynamics simulations of small glycine-(H₂O)_n (n = 2-7) clusters on semiempirical PM6 potential energy surfaces"
H. Ishibashi, A. Hayashi, M. Shiga, M. Tachikawa, ChemPhysChem (communication) 9, 383-387 (2008).
"Geometric isotope effect on N₂H₇⁺ cation and N₂H₅^- anion by ab initio path integral molecular dynamics simulation"
M. Shiga, A. Nakayama, Chem. Phys. Lett. 451, 175-181 (2008).
"ab initio path integral ring polymer molecular dynamics: vibrational spectra of molecules"
H. Motegi, A. Kakizaki, T. Takayanagi, Y. Taketsugu, T. Takatsugu, M. Shiga, Chem. Phys. 454, 1-6 (2008).
"Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex"
K. Suzuki, M. Shiga, M. Tachikawa, J. Chem. Phys. 129, 144310 (8 pages) (2008); (E) J. Chem. Phys. 131, 039903 (2009).
"Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter expansion"
A. Hayashi, M. Shiga, M. Tachikawa, Mol. Simul. 33, 185-188 (2007).
"H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation"
M. Shiga, M. Tachikawa, Mol. Simul. 33, 171-184 (2007).
"Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory"
T. Kobayashi, M. Shiga, A. Murakami, S. Nakamura, J. Am. Chem. Soc. 129, 6405-6424 (2007).
"Ab initio Study of Ultrafast Photochemical Reaction Dynamics of Phenol Blue"
A. Kakizaki, T. Takayanagi, M. Shiga, Chem. Phys. Lett. 449, 28-32 (2007).
"Path integral molecular dynamics calculations of the H₆⁺ and D₆⁺ clusters on an ab initio potential energy surface"
A. Hayashi, M. Shiga, M. Tachikawa, J. Chem. Phys. 125, 204310 (7 pages) (2006).
"H/D isotope effect on the dihydrogen bond of NH₄⁺BeH₂ by ab initio path integral molecular dynamics simulation"
M. Shiga, W. Shinoda, J. Chem. Phys. 123, 134502 (8 pages) (2005).
"Calculation of heat capacities of light and heavy water by path integral molecular dynamics"
M. Tachikawa, M. Shiga, J. Am. Chem. Soc. (communication) 127, 11906-11909 (2005).
"Geometrical Isotope Effect on Hydrogen Bond in Charged Water Clusters"
M. Tachikawa, M. Shiga, J. Theor. Comput. Chem. 4, 175-181 (2005).
"Ab initio path integral study on isotope effect of ammonia molecule"
T. Takayanagi, M. Shiga, T. Taketsugu, J. Theor. Comput. Chem. 4, 197-207 (2005).
"Development of a three-dimensional ab initio potential energy surface for the He-Cl₂ (X) system and its application to solvation structures in the He_nCl₂ cluster"
W. Shinoda, M. Shiga, Phys. Rev. E 71, 041204 (4 pages) (2005).
"Quantum simulation of the heat capacity of water"
M. Tachikawa, M. Shiga, Chem. Phys. Lett. 407 135-138 (2005).
"Ab initio path integral simulation study on ¹⁶O/¹⁸O isotope effect in water and hydronium ion"
A. Hayashi, M. Shiga, M. Tachikawa, Chem. Phys. Lett. 407 135-138 (2005).
"Ab initio path integral simulation study on the dihydrogen bond of NH₄⁺BH₂"
M. Tachikawa, M. Shiga, J. Chem. Phys. 121, 5985-5991 (2004).
"Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation"
T. Takayanagi, M. Shiga, Phys. Chem. Chem. Phys. 6, 3241-3247 (2004).
"Theoretical study on photoabsorption dynamics of the K atom attached to helium clusters and the solvation structures of K*He_n exciplexes"
M. Shiga, M. Tachikawa, Chem. Phys. Lett. 374, 229-234 (2003).
"Ab initio path integral study of hydronium ion"
A. Wada, T. Takayanagi, M. Shiga, J. Chem. Phys. 119, 5478-5486 (2003).
"Theoretical simulations on photoexcitation dyamics of the silver atoms embedded in helium clusters"
T. Takayanagi, M. Shiga, Chem. Phys. Lett. 372, 90-96 (2003).
"Photodissociation of Cl₂ in helium clusters: an application of hybrid method of quantum wavepacket dynamics and path integral centroid molecular dynamics"
M. Shiga, T. Takayanagi, Chem. Phys. Lett. 378, 539-547 (2003).
"Quantum path-integral molecular dynamics calculations of the dipole-bound state of the water dimer anion"
M. Shiga, M. Yamaguchi, H. Kaburaki, Phys. Rev. B 68, 245402 (8 pages) (2003).
"Structure and energetics of clean and hydrogenated Ni surfaces and symmetric tilt grain boundaries using embedded-atom method"
T. Takayanagi, M. Shiga, Chem. Phys. Lett. 362, 504-510 (2002).
"Path integral molecular dynamics combined with discrete-variable-representation approach: the effect of solvation structures on vibrational spectra of Cl₂ in helium clusters"
M. Shiga, M. Tachikawa, S. Miura, J. Chem. Phys. 115, 9149-9159 (2001).
"A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics"
M. Shiga, M. Tachikawa, S. Miura, Chem. Phys. Lett. 332, 396-402 (2000).
"Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics"

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