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Philosophical Magazine A Volume 58, 1988 - Issue 1
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Original Articles

The quantum simulation of hydrogen in metals

M. J. Gillan Theoretical Physics Division, Harwell Laboratory, Didcot, Oxfordshire, OX, 11 0RA, England
Pages 257-283 | Published online: 20 Aug 2006

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RAFAEL RAMÍREZ, JOACHIM SCHULTE & MICHAELC. BÖHM. (2001) Ground state and excited state properties of ethylene isomers studied by a combined Feynman path integral-ab initio approach. Molecular Physics 99:15, pages 1249-1273.
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Janez Mavri. (2000) Molecular Dynamics with Nonadiabatic Transitions: A Comparison of Methods. Molecular Simulation 23:6, pages 389-411.
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J.R. Melrose & K. Singer. (1989) An investigation of supercooled Lennard-Jones argon by quantum mechanical and classical Monte Carlo simulation. Molecular Physics 66:6, pages 1203-1214.
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Carlos P. Herrero, Rafael Ramírez & Gabriela Herrero-Saboya. (2024) Nuclear quantum effects in structural and elastic properties of cubic silicon carbide. Physical Review B 109:10.
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B.G.A. Brito, G.-Q. Hai & L. Cândido. (2023) Isotopic effect on thermal physical properties of cubic SiC. Computational Materials Science 226, pages 112244.
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Anil Boda, Nirbhay Chandorkar & Sk. Musharaf Ali. (2023) Density functional theoretical assessment of titanium metal for adsorption of hydrogen, deuterium and tritium isotopes. Theoretical Chemistry Accounts 142:5.
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Carlos P. Herrero & Rafael Ramírez. (2022) Quantum effects in two-dimensional silicon carbide. Journal of Physics and Chemistry of Solids 171, pages 110980.
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Carlos P. Herrero, José A. Vergés & Rafael Ramírez. (2022) Hydrogen dynamics on defective monolayer graphene. Chemical Physics 561, pages 111597.
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Carlos P. Herrero & Rafael Ramírez. (2021) Isotopic effects in chair graphane. Journal of Physics and Chemistry of Solids 157, pages 110182.
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Carlos P. Herrero & Rafael Ramírez. (2021) Quantum effects in the structural and elastic properties of graphite: Path-integral simulations. Physical Review B 104:5.
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Hajime Kimizuka & Motoyuki Shiga. (2021) Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations . Physical Review Materials 5:6.
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Cheng Bi & Yong Yang. (2021) Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111). The Journal of Physical Chemistry C 125:1, pages 464-480.
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Carlos P. Herrero & Rafael Ramírez. (2020) Isotopic effects in structural properties of graphene. The European Physical Journal B 93:8.
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Carlos P. Herrero & Rafael Ramírez. (2020) Nuclear quantum effects in graphane. Chemical Physics 533, pages 110737.
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Carlos P. Herrero & Rafael Ramírez. (2020) Thermodynamic properties of graphene bilayers. Physical Review B 101:3.
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Braulio G. A. Brito, Linder C. DaSilva, Guo‐Qiang Hai & Ladir Cândido. (2019) Anharmonic Quantum Effects in Cubic Boron Nitride Crystal by Path Integral Monte Carlo Simulations. physica status solidi (b) 256:11.
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Hajime Kimizuka, Shigenobu Ogata & Motoyuki Shiga. (2019) Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects. Physical Review B 100:2.
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Carlos P. Herrero & Rafael Ramírez. (2019) Nuclear quantum effects in graphene bilayers. The Journal of Chemical Physics 150:20.
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Meiyi Liu, Katelyn Youmans & Jiali Gao. (2018) Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution. Molecules 23:10, pages 2644.
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Carlos P. Herrero & Rafael Ramírez. (2018) Thermal properties of graphene under tensile stress. Physical Review B 97:19.
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Carlos P. Herrero & Rafael Ramírez. (2018) Thermal properties of graphene from path-integral simulations. The Journal of Chemical Physics 148:10.
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Hajime Kimizuka, Shigenobu Ogata & Motoyuki Shiga. (2018) Mechanism of fast lattice diffusion of hydrogen in palladium: Interplay of quantum fluctuations and lattice strain. Physical Review B 97:1.
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B.G.A. Brito, Ladir Cândido, J.N. Teixeira Rabelo & G.-Q. Hai. (2018) Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations. Chemical Physics Letters 691, pages 330-335.
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So Hirata, Kandis Gilliard, Xiao He, Murat Keçeli, Jinjin Li, Michael A. Salim, Olaseni Sode & Kiyoshi Yagi. 2017. Fragmentation. Fragmentation 245 296 .
Marisa Dusseault & Massimo Boninsegni. (2017) Atomic displacements in quantum crystals. Physical Review B 95:10.
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Marie Landeiro Dos Reis, Anshuman Choudhury & Laurent Proville. (2017) Ubiquity of quantum zero-point fluctuations in dislocation glide. Physical Review B 95:9.
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Carlos P. Herrero & Rafael Ramírez. (2017) Path-integral simulation of graphene monolayers under tensile stress. Physical Chemistry Chemical Physics 19:47, pages 31898-31909.
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Carlos P. Herrero & Rafael Ramírez. (2016) Quantum effects in graphene monolayers: Path-integral simulations. The Journal of Chemical Physics 145:22.
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J. Gao. 2016. Computational Approaches for Studying Enzyme Mechanism Part A. Computational Approaches for Studying Enzyme Mechanism Part A 359 388 .
Davide Di Stefano, Matous Mrovec & Christian Elsässer. (2015) First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel. Physical Review B 92:22.
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B. G. A. Brito, Ladir Cândido, G.-Q. Hai & F. M. Peeters. (2015) Quantum effects in a free-standing graphene lattice: Path-integral against classical Monte Carlo simulations. Physical Review B 92:19.
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Carlos P. Herrero & Rafael Ramírez. (2015) Path-integral simulation of ice VII: Pressure and temperature effects. Chemical Physics 461, pages 125-136.
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Sergei D. Ivanov, Ian M. Grant & Dominik Marx. (2015) Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated . The Journal of Chemical Physics 143:12.
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Ruge Quhe, Marco Nava, Pratyush Tiwary & Michele Parrinello. (2015) Path Integral Metadynamics. Journal of Chemical Theory and Computation 11:4, pages 1383-1388.
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Rafael Ramírez, Jayant K. Singh, Florian Müller-Plathe & Michael C. Böhm. (2014) Ice and water droplets on graphite: A comparison of quantum and classical simulations. The Journal of Chemical Physics 141:20.
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Dongdong Kang, Huayang Sun, Jiayu Dai, Wenbo Chen, Zengxiu Zhao, Yong Hou, Jiaolong Zeng & Jianmin Yuan. (2014) Nuclear quantum dynamics in dense hydrogen. Scientific Reports 4:1.
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C P Herrero & R Ramírez. (2014) Path-integral simulation of solids. Journal of Physics: Condensed Matter 26:23, pages 233201.
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Carlos P. Herrero & Rafael Ramírez. (2012) High-density amorphous ice: A path-integral simulation. The Journal of Chemical Physics 137:10.
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R. Ramírez, N. Neuerburg, M.-V. Fernández-Serra & C. P. Herrero. (2012) Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III. The Journal of Chemical Physics 137:4.
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Carlos P. Herrero & Rafael Ramírez. (2011) Path-integral simulation of ice I : The effect of pressure . Physical Review B 84:22.
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JiaLi Gao. (2011) Computation of kinetic isotope effects for enzymatic reactions. Science China Chemistry 54:12, pages 1841-1850.
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Liang Feng Huang, Mei Yan Ni & Zhi Zeng. (2011) The diffusion of hydrogen monomers on hole-doped graphitic lattices: over-barrier transition and quantum tunneling. Journal of Physics: Condensed Matter 23:43, pages 435007.
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R. Ramírez & C. P. Herrero. (2011) Kinetic energy of protons in ice Ih and water: A path integral study. Physical Review B 84:6.
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Changjun Zhang & Angelos Michaelides. (2011) Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface. Surface Science 605:7-8, pages 689-694.
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Carlos P. Herrero & Rafael Ramírez. (2011) Isotope effects in ice Ih: A path-integral simulation. The Journal of Chemical Physics 134:9.
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Carlos P. Herrero & Rafael Ramírez. (2010) Molecular hydrogen in graphite: A path-integral simulation. Physical Review B 82:17.
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R. Ramírez & C. P. Herrero. (2010) Quantum path integral simulation of isotope effects in the melting temperature of ice Ih. The Journal of Chemical Physics 133:14.
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Albert Bartόk-PártayAlbert Bartók-Pártay. 2010. The Gaussian Approximation Potential. The Gaussian Approximation Potential 51 56 .
Carlos P. Herrero & Rafael Ramírez. (2009) Molecular hydrogen in silicon: A path-integral simulation. Physical Review B 80:3.
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Alexander Witt, Sergei D. Ivanov, Motoyuki Shiga, Harald Forbert & Dominik Marx. (2009) On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy. The Journal of Chemical Physics 130:19, pages 194510.
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Jiali Gao, Kin-Yiu Wong, Dan T. Major, Alessandro Cembran, Lingchun Song, Yen-lin Lin, Yao Fan & Shuhua Ma. 2009. Quantum Tunnelling in Enzyme-Catalysed Reactions. Quantum Tunnelling in Enzyme-Catalysed Reactions 105 131 .
Carlos P. Herrero & Rafael Ramírez. (2009) Vibrational properties and diffusion of hydrogen on graphene. Physical Review B 79:11.
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Carlos P. Herrero, Rafael Ramírez & Manuel Cardona. (2009) Isotope effects on the lattice parameter of cubic SiC. Physical Review B 79:1.
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R. Ramírez & C. P. Herrero. (2008) Quantum path-integral study of the phase diagram and isotope effects of neon. The Journal of Chemical Physics 129:20.
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R. Ramírez, C. P. Herrero, A. Antonelli & E. R. Hernández. (2008) Path integral calculation of free energies: Quantum effects on the melting temperature of neon. The Journal of Chemical Physics 129:6.
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Carlos P Herrero. (2008) Compressibility of solid helium. Journal of Physics: Condensed Matter 20:29, pages 295230.
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Jiali Gao, Kin‐Yiu Wong & Dan T. Major. (2007) Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. Journal of Computational Chemistry 29:4, pages 514-522.
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Rafael Ramírez, Carlos P. Herrero, Eduardo R. Hernández & Manuel Cardona. (2008) Path-integral molecular dynamics simulation of . Physical Review B 77:4.
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Björn Winkler, Julian D. Gale, Keith Refson, Dan J. Wilson & Victor Milman. (2007) The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite. Physics and Chemistry of Minerals 35:1, pages 25-35.
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Jiali Gao, Dan T. Major, Yao Fan, Yen-lin Lin, Shuhua Ma & Kin-Yiu Wong. 2008. Molecular Modeling of Proteins. Molecular Modeling of Proteins 37 62 .
Carlos P Herrero. (2007) Molar volume of solid isotopic helium mixtures. Journal of Physics: Condensed Matter 19:15, pages 156208.
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Carlos P. Herrero, Rafael Ramírez & Eduardo R. Hernández. (2006) Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation. Physical Review B 73:24.
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Rafael Ramírez, Carlos P. Herrero & Eduardo R. Hernández. (2006) Path-integral molecular dynamics simulation of diamond. Physical Review B 73:24.
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Carlos P Herrero. (2006) Solid helium at high pressure: a path-integral Monte Carlo simulation. Journal of Physics: Condensed Matter 18:13, pages 3469-3478.
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Rafael Ramírez & Carlos P. Herrero. (2005) Anharmonic phonon energies in rare-gas solids derived by path-integral simulations. Physical Review B 72:2.
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Carlos P. Herrero & Rafael Ramírez. (2005) Rare-gas solids under pressure: A path-integral Monte Carlo simulation. Physical Review B 71:17.
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V. Hizhnyakov & G. Benedek. (2005) Quantum diffusion: effect of defect-localized phonon dynamics. The European Physical Journal B 43:4, pages 431-438.
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Yuh Fukai. 2005. The Metal-Hydrogen System. The Metal-Hydrogen System 147 302 .
Carlos P Herrero. (2003) Isotopic effect in the lattice parameter of rare-gas solids. Journal of Physics: Condensed Matter 15:3, pages 475-488.
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Jiali GaoDonald G. Truhlar. (2002) Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS . Annual Review of Physical Chemistry 53:1, pages 467-505.
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Carlos P. Herrero. (2001) Isotope effects in structural and thermodynamic properties of solid neon. Physical Review B 65:1.
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Carlos P Herrero. (2001) The isotopic mass and lattice parameter of diamond; a path-integral simulation. Journal of Physics: Condensed Matter 13:22, pages 5127-5134.
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Carlos P. Herrero & Rafael Ramírez. (2000) Structural and thermodynamic properties of diamond: A path-integral Monte Carlo study. Physical Review B 63:2.
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C.P. Herrero. (2000) Isotopic Effect on the Lattice Constant of Silicon A Quantum Monte Carlo Simulation. physica status solidi (b) 220:2, pages 857-867.
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Carlos P. Herrero. (2000) Path-integral Monte Carlo study of amorphous silicon. Journal of Non-Crystalline Solids 271:1-2, pages 18-28.
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Carlos P Herrero. (2000) Quantum atomic dynamics in amorphous silicon; a path-integral Monte Carlo simulation. Journal of Physics: Condensed Matter 12:3, pages 265-274.
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C.P. Herrero. (1999) Dependence of the silicon lattice constant on isotopic mass. Solid State Communications 110:5, pages 243-246.
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Herman J. C. Berendsen. 1999. Computational Molecular Dynamics: Challenges, Methods, Ideas. Computational Molecular Dynamics: Challenges, Methods, Ideas 3 36 .
C. P Herrero. (1998) Quantum atomic delocalization vs. structural disorder in amorphous silicon . Europhysics Letters (EPL) 44:6, pages 734-740.
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Michael C. Böhm, Rafael Ramı́rez & Joachim Schulte. (1998) Electrons and nuclei of C6H6 and C6D6; a combined Feynman path integral – ab initio approach. Chemical Physics 227:3, pages 271-300.
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G. Mills, G.K. Schenter, D.E. Makarov & H. Jónsson. (1997) Generalized path integral based quantum transition state theory. Chemical Physics Letters 278:1-3, pages 91-96.
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Rafael Ramírez, Joachim Schulte & Michael C. Böhm. (1997) All-quantum description of molecules: electrons and nuclei of C6H6. Chemical Physics Letters 275:3-4, pages 377-385.
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José C. Noya, Carlos P. Herrero & Rafael Ramírez. (1997) Isotope dependence of the lattice parameter of germanium from path-integral Monte Carlo simulations. Physical Review B 56:1, pages 237-243.
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Rafael Ramírez, Carlos P Herrero, Emilio Artacho & Félix Ynduráin. (1997) Low-energy quantum dynamics of atoms at defects; interstitial oxygen in silicon. Journal of Physics: Condensed Matter 9:15, pages 3107-3116.
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Carlos P. Herrero. (1997) Thermally assisted tunneling of hydrogen in silicon: A path-integral Monte Carlo study. Physical Review B 55:15, pages 9235-9238.
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Roger G. Schmidt, Michael C. Böhm & Jürgen Brickmann. (1997) Comparison of the numerical matrix multiplication and quantum Monte Carlo simulations: calculation of spatial delocalization parameters. Chemical Physics 215:2, pages 207-215.
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Andrew J Fisher. (1996) Theoretical studies of processes involving implanted muons. Current Opinion in Solid State and Materials Science 1:6, pages 841-845.
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Carlos P Herrero & Rafael Ramírez. (1996) Bond-centred hydrogen and muonium in silicon; a Feynman path-integral simulation. Journal of Physics: Condensed Matter 8:43, pages 8309-8320.
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Björn von Sydow & Göran Wahnström. (1996) Lattice distortions around frozen and mobile hydrogen in niobium: A molecular-dynamics study. Physical Review B 53:6, pages 3171-3176.
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B. Roux, H. Jaffrezic, A. Chevarier, N. Chevarier & M. T. Magda. (1995) Molecular-dynamics simulations of hydrogen diffusion in niobium: Influence of imperfections. Physical Review B 52:6, pages 4162-4170.
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R.M. Valladares, A.J. Fisher & W. Hayes. (1995) Path-integral simulations of zero-point effects for implanted muons in benzene. Chemical Physics Letters 242:1-2, pages 1-6.
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Carlos P. Herrero & Rafael Ramírez. (1995) Path-integral Monte Carlo simulation of hydrogen in crystalline silicon. Physical Review B 51:23, pages 16761-16771.
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Yinggang Li & Göran Wahnström. (1995) Molecular-dynamics simulation of hydrogen diffusion in niobium. Physical Review B 51:18, pages 12233-12245.
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Thomas R. Mattsson & Göran Wahnström. (1995) Quantum Monte Carlo study of surface diffusion. Physical Review B 51:3, pages 1885-1896.
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G E Jabbour & P A Deymier. (1994) Discretized path integral molecular dynamics with a non-local pseudopotential: simulation of the 3s and 3p states in the sodium atom. Modelling and Simulation in Materials Science and Engineering 2:6, pages 1111-1121.
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Rafael Ramírez & Carlos P. Herrero. (1994) Distinct quantum behavior of hydrogen and muonium in crystalline silicon. Physical Review Letters 73:1, pages 126-129.
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Janez Mavri & Herman J. C. Berendsen. (1994) Dynamical simulation of a quantum harmonic oscillator in a noble-gas bath by density-matrix evolution. Physical Review E 50:1, pages 198-204.
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