动能泛函与经典映象超网链（CHNC）方法给出的电子对密度的$N$表示性
Kinetic energy functionals and the $N$-representability of the electron pair-density given by the classical map hyper-netted-chain (CHNC) method
摘要：
经典的映射超网链（CHNC）方法用于相互作用的电子使用的动能功能的形式的经典流体温度。在这里，我们表明，CHNC产生的两体密度和对分布函数（PDF）对应于$N$ -可表示的密度。将CHNC的计算结果与量子蒙特卡罗（QMC）和路径积分蒙特卡罗（PIMC）的计算结果进行了比较，验证了CHNC的计算结果。由于PDF足以获得电子-离子系统的状态方程或线性响应特性，因此我们将CHNC方法应用于量子区域中电子-离子系统的完全经典计算，使用4000 K和350倍固体密度的氢作为示例，因为QMC比较可用。我们还提出了中性赝原子（NPA）的计算，使用严格的密度泛函理论（DFT），以减少多核问题的一个有效的单离子问题。CHNC PDF和NPA结果与QMC、PIMC或DFT耦合分子动力学模拟的离子-离子、电子-离子和电子-电子PDF吻合良好。在5 K的二维电子-空穴系统的PDF作为一个例子，二维的“暖密”的物质，其中的电子和反粒子（空穴）都在量子制度。基本的方法，如QMC，PIMC甚至DFT变得令人望而却步，而CHNC方法，是独立的粒子数或温度，证明是很容易部署。
英文摘要：
The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution functions (PDFs) correspond to $N$-representable densities. Comparisons of results from CHNC with quantum Monte Carlo (QMC) and Path Integral Monte Carlo (PIMC) are used to validate the CHNC results. Since the PDFs are sufficient to obtain the equation of state or linear-response properties of electron-ion systems, we apply the CHNC method for fully classical calculations of electron-ion systems in the quantum regime, using hydrogen at 4000K and 350 times the solid density as an example since QMC comparisons are available. We also present neutral pseudo-atom (NPA) calculations which use rigorous density-functional theory (DFT) to reduces the many nuclear problem to an effective one-ion problem. The CHNC PDFs and NPA results agree well with the ion-ion, electron-ion and electron-electron PDFs from QMC, PIMC, or DFT coupled to molecular dynamics simulations where available. The PDFs of a 2D electron-hole system at 5K are given as an example of 2D `warm dense' matter where the electrons and the counter particles (holes) are all in the quantum regime. Basic methods like QMC, PIMC or even DFT become prohibitive while CHNC methods, being independent of the number of particles or the temperature, prove to be easily deployable.
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