We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a long-range/short-range decomposition of the Coulomb electron-electron interaction. We construct the local density approximation for this functional and discuss its performance on the He atom.
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
Using the local density approximation and the LYP, BLYP, and B3LYP functionals within Reference--State One--Particle Density--Matrix Theory
For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based on Brueckner-orbital theory and an energy functional that includes exact exchange and a non-universal correlation-energy functional. The method is demonstrated to reduce to a density functional theory when the exchange-correlation energy-functional has a simplified form, i.e., its integrand contains only the coordinates of two electron, say r1 and r2, and it …
Reference-State One-Particle Density-Matrix Theory
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by a constrained search. The correlation-energy functionals are not universal; they depend on the external potential. Nevertheless, model systems can still be used to derive universal energy-functionals. In addition, the correlation-energy functionals can be partitioned into individual terms that are -- to a varying degree -- universal; yielding, for example, …
Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
University of Paderborn（帕德博恩大学）；Johannes Gutenberg University Mainz（约翰内斯·古腾堡美因茨大学）；Center for Advanced Systems Understanding (CASUS)（先进系统理解中心）；Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿-罗森多夫亥姆霍兹中心）；Technische Universität Dresden（德累斯顿工业大学）
Koopmans-compliant functionals and their performance against reference molecular data
Koopmans兼容的泛函出现自然从延长的约束分段线性的总能量作为一个函数的电子数到每个分数轨道占领。当应用于近似密度泛函理论时，这些修正引起轨道密度相关的泛函和势。我们表明，Koopmans顺从性的最简单实现提供了准粒子激发的准确估计，并且使总能量泛函几乎或完全不变，即，它们正确地描述了电子的去除或添加，但不一定改变系统内的电子电荷密度分布。然后可以构建修改势能面的附加泛函，包括例如Perdew-Zunger校正。这些泛函变得完全无单电子自相互作用，并且与所有符合库普曼的泛函一样，近似无多电子自相互作用。我们详细讨论了这些不同的配方，并提供了广泛的基准参考G2-1组中的55个分子，使用Koopmans兼容的泛函从局部密度或广义梯度近似构建。在所有情况下，我们发现优良的性能，在电子性能，可比或改进的多体微扰理论，如G $_0$ W $_0$和自洽GW，在成本的一小部分，并在一个变分的框架，也提供了能源衍生物。结构性质和原子化能量保持或略微提高了基本密度泛函近似的准确性（注：补充材料包含在源代码中）。
Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model
Force correcting atom centered potentials for generalized gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons
Atoms in molecules from alchemical perturbation density functional theory
在热力学积分的基础上，利用炼金术微扰密度泛函理论（APDFT）的无轨道框架，引入了分子中的原子（AIM）。在APDFT中，分子中的原子能量和电子密度是任意的，因为只要满足边界条件，就可以选择任意的参考系和积分路径。我们选择均匀的电子气作为最通用的参考，并线性放大所有的核电荷，位于任何查询分子的原子坐标。在计算单粒子电子密度时进行的近似中，这种选择提供了AIM能量和电子密度的准确且明确的定义。我们举例说明了中性等电子双原子的方法（CO，N $_2$，BF），具有碳的不同电子杂化状态的各种小分子（CH $_4$，C $_2$ H $_6$，C $_2$ H $_4$，C $_2$ H $_2$，HCN），以及所有可能的将苯连接到环硼氮烷的BN掺杂突变体（C $_{2n}$ B $_{3-n}$ N $_{3-n}$ H $_6$，$0 \le n \le 3$）。分析得到的数值结果表明，APDFT为基础的AIM使有意义的和新的解释的分子能量和电子密度。
Extension of many-electron theory and approximate density functionals to fractional charges and fractional spins
The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are not normally expressed in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory…
