Theoretische Physik II, Physikalisches Institut, Universitat Bayreuth, D-95440 Bayreuth, Germany.
Molecules. 2019 Oct 11;24(20):3660. doi: 10.3390/molecules24203660.
We apply the formally exact quantum power functional framework ( , , 174108) to a one-dimensional Hooke's helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation. We show that gradients of both the microscopic velocity and acceleration field are required to correctly describe the effects due to interparticle interactions. We validate the proposed analytical forms of the superadiabatic force and transport contributions by comparison to one-body data from exact numerical solution of the Schrödinger equation. Superadiabatic contributions beyond the adiabatic approximation are important in the dynamics and they include effective dissipation.
我们将形式精确的量子功率泛函框架(,, 174108)应用于一维胡克氦原子模型。物理动力学是在超越密度基绝热近似的单粒子水平上描述的。我们表明,为了正确描述粒子间相互作用引起的效应,需要微观速度和加速度场的梯度。我们通过与薛定谔方程精确数值解的单粒子数据比较,验证了超绝热力和输运贡献的拟分析形式。在动力学中,超越绝热近似的超绝热贡献是重要的,它们包括有效耗散。