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首页> 外文期刊>Physical review >Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide
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Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide

机译：从头算动力学中的核量子效应：酰亚胺锂的理论和实验

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摘要

Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first-principles calculations is challenging because of the huge computational effort required by conventional techniques. Here we present the first ab initio application of a recently developed stochastic scheme, which allows to approximate nuclear quantum effects inexpensively. The proton momentum distribution of lithium imide, a material of interest for hydrogen storage, was experimentally measured by inelastic neutron-scattering experiments and compared with the outcome of quantum thermostatted ab initio dynamics. We obtain favorable agreement between theory and experiments for this purely quantum-mechanical property, thereby demonstrating that it is possible to improve the modeling of complex hydrogen-containing materials without additional computational effort.
机译：由于氢原子的质量小，即使在室温下，氢原子也显示出强的量子行为。由于传统技术需要大量的计算工作，因此在第一性原理计算中包括这些影响是具有挑战性的。在这里，我们介绍了最近开发的随机方案的第一个从头开始的应用，它允许廉价地近似核量子效应。通过非弹性中子散射实验对酰亚胺锂（一种用于储氢的材料）的质子动量分布进行了实验测量，并将其与量子恒温从头算动力学进行了比较。对于这种纯粹的量子力学性质，我们在理论和实验之间取得了有利的共识，从而证明了无需额外的计算工作就可以改进复杂的含氢材料的建模。

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  • 来源
    《Physical review》 |2010年第17期|p.174306.1-174306.5|共5页
  • 作者

    Michele Ceriotti; Giacomo Miceli; Antonino Pietropaolo; Daniele Colognesi; Angeloclaudio Nale; Michele Catti; Marco Bernasconi; Michele Parrinello;

  • 作者单位

    Computational Science, DCHAB, ETH Zurich, USI Campus, via G. Buffi 13, CH-6900 Lugano, Switzerland;

    Computational Science, DCHAB, ETH Zurich, USI Campus, via G. Buffi 13, CH-6900 Lugano, Switzerland,Department of Materials Science, Universita di Milano-Bicocca, via R. Cozzi 53, 1-20125 Milano, Italy;

    CNISM UdR Roma Tor Vergata and Centro NAST, Universita degli Studi di Roma Tor Vergata, via della Ricerca Scientifica 1, 1-0133 Roma, Italy;

    Istituto dei Sistemi Complessi, CNR, via Madonna del Piano 10, 50019 Firenze, Italy;

    Department of Materials Science, Universita di Milano-Bicocca, via R. Cozzi 53, 1-20125 Milano, Italy;

    Department of Materials Science, Universita di Milano-Bicocca, via R. Cozzi 53, 1-20125 Milano, Italy;

    Department of Materials Science, Universita di Milano-Bicocca, via R. Cozzi 53, 1-20125 Milano, Italy;

    Computational Science, DCHAB, ETH Zurich, USI Campus, via G. Buffi 13, CH-6900 Lugano, Switzerland;

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  • 关键词

    molecular dynamics calculations (car-parrinello) and other numerical simulations; neutron inelastic scattering;

    机译：分子动力学计算（car-parrinello）和其他数值模拟;中子非弹性散射;

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