Finite temperature quantum distribution of hydrogen adsorbate on nickel (001) surface

Leino, Markku; Nieminen, Jouko; Rantala, Tapio T.

doi:10.1016/j.susc.2006.02.017

Cited by 6 publications

(16 citation statements)

References 32 publications

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“…[30] and references therein, and the finite temperature quantum distribution of H adsorbate on Ni(0 0 1) surface [18].…”

Section: Many-body Alloy Potentialmentioning

confidence: 99%

“…We have fitted MBA potential to describe interactions between H adsorbate and Ni atoms [18]. The bulk Ni-Ni parameters were fitted to the lattice constant a = 3.52 Å , the nearest neighbour distance r 0 = 2.49 Å , cohesive energy E coh = À4.44 eV and bulk modulus B = 1.17 eV/Å 3 .…”

Section: Many-body Alloy Potentialmentioning

confidence: 99%

“…In particular, the light mass of hydrogen emphasizes quantum effects [2][3][4][5], which are used to explain peculiar adsorbate diffusion [6][7][8][9][10][11][12], vibrational observations [6], electron-energy loss spectra [13,14], low-energy electron diffraction [13,14], photoemission [14], helium scattering [15], thermal desorption [7], linear optical diffraction [16] and field emission [16,17]. Furthermore, it has been shown that quantum effects are essential in understanding the phenomena of H interactions on Ni surface [11,13,18], and, H on metal surfaces provides a unique opportunity to observe the crossover from quantum to classical dynamics at elevated temperatures [5]. Finally, combination of the many-body aspect of the interactions and the quantum nature of hydrogen dynamics at low temperatures [2] makes this system even more interesting.…”

Section: Introductionmentioning

confidence: 99%

“…[18], and therefore, temperature dependence of distributions is weak. By using a classical description of the hydrogen adsorbate temperature dependence of the distributions and energetics becomes strong at all temperatures, proving that quantum description is necessary for the correct picture of H/ Ni(0 0 1) system.…”

Section: Introductionmentioning

confidence: 99%

“…The method is described in detail in Ref. [18] for the case of single H atom. Here we consider the coverages from 1/8 to 7/8.…”

Section: Introductionmentioning

confidence: 99%

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Coverage dependence of finite temperature quantum distribution of hydrogen on nickel(0 0 1) surface

2007

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“…[30] and references therein, and the finite temperature quantum distribution of H adsorbate on Ni(0 0 1) surface [18].…”

Section: Many-body Alloy Potentialmentioning

confidence: 99%

Section: Many-body Alloy Potentialmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…The method is described in detail in Ref. [18] for the case of single H atom. Here we consider the coverages from 1/8 to 7/8.…”

Section: Introductionmentioning

confidence: 99%

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Coverage dependence of finite temperature quantum distribution of hydrogen on nickel(0 0 1) surface

2007

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Path integrals: From quantum mechanics to photonics

et al. 2021

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The path integral formulation of quantum mechanics, i.e., the idea that the evolution of a quantum system is determined as a sum over all the possible trajectories that would take the system from the initial to its final state of its dynamical evolution, is perhaps the most elegant and universal framework developed in theoretical physics, second only to the standard model of particle physics. In this Tutorial, we retrace the steps that led to the creation of such a remarkable framework, discuss its foundations, and present some of the classical examples of problems that can be solved using the path integral formalism, as a way to introduce the readers to the topic and help them get familiar with the formalism. Then, we focus our attention on the use of path integrals in optics and photonics and discuss in detail how they have been used in the past to approach several problems, ranging from the propagation of light in inhomogeneous media to parametric amplification and quantum nonlinear optics in arbitrary media. To complement this, we also briefly present the path integral Monte Carlo method, as a valuable computational resource for condensed matter physics, and discuss its potential applications and advantages if used in photonics.

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Hydrogen molecule ion: Path-integral Monte Carlo approach

2007

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The path-integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born-Oppenheimer and nonadiabatic simulations, and inspecting projections of the full three-body dynamics onto the adiabatic Born-Oppenheimer approximation. Coupling of the electron and nuclear quantum dynamics is clearly seen. The nuclear pair correlation function is found to broaden by 0.040a 0 , and the average bond length is larger by 0.056a 0 . Also, a nonadiabatic correction to the binding energy is found. The electronic distribution is affected less than the nuclear one upon inclusion of nonadiabatic effects.

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Finite temperature quantum distribution of hydrogen adsorbate on nickel (001) surface

Cited by 6 publications

References 32 publications

Coverage dependence of finite temperature quantum distribution of hydrogen on nickel(0 0 1) surface

Coverage dependence of finite temperature quantum distribution of hydrogen on nickel(0 0 1) surface

Path integrals: From quantum mechanics to photonics

Hydrogen molecule ion: Path-integral Monte Carlo approach

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