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

Leino, Markku; Kylänpää, Ilkka; Rantala, Tapio T.

doi:10.1016/j.susc.2006.12.068

Cited by 5 publications

(2 citation statements)

References 36 publications

(65 reference statements)

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“…[1,2,3] and references therein. In case of light-mass nuclei, protons in particular, treatment of the quantum nature of the nuclei is essential [4,5,6]. This has proven to be important in the description of hydrogen bond, for example [7].…”

Section: Introductionmentioning

confidence: 99%

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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Section: Introductionmentioning

confidence: 99%

Hydrogen molecule ion: Path-integral Monte Carlo approach

2007

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“…In recent years, one of the authors of this tutorial (TTR) has significantly contributed to taking PIMC simulations to new though simple quantum particle systems, such as small atoms 60,61 , molecules [62][63][64][65] , a chemical reaction 66 and quantum dots [67][68][69] , with the ultimate goal of providing a more accurate description of their electronic structure and related properties including many-body effects, and how they change with temperature 61,70,71 . In this context, PIMC has proven to be a very reliable and excellent method to calculate the electric polarisabilities of atomic and molecular systems, leading therefore to an accurate estimation of the optical properties of both individual small quantum systems and collections of them, in the form of dilute gases 65,72,73 .…”

Section: Introductionmentioning

confidence: 99%

Path Integrals: From Quantum Mechanics to Photonics

Robson¹,

Tamashevich²,

Rantala³

et al. 2021

Preprint

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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 that system from the initial to the 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 (PIMC) 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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Atomistic-scale insights into hydrogen diffusion barrier in nickel hydride: Complex interplay between short- and long-range hydrogen arrangement and hydrogen concentration

Singha,

Chatterjee

2024

Computational Materials Science

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

Cited by 5 publications

References 36 publications

Hydrogen molecule ion: Path-integral Monte Carlo approach

Hydrogen molecule ion: Path-integral Monte Carlo approach

Path Integrals: From Quantum Mechanics to Photonics

Atomistic-scale insights into hydrogen diffusion barrier in nickel hydride: Complex interplay between short- and long-range hydrogen arrangement and hydrogen concentration

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