Going beyond the mean field approximation in classical density functional theory and application to one attractive core-softened model fluid
Going beyond the mean field approximation in classical density functional theory and application to one attractive core-softened model fluid
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超越经典密度泛函理论中的平均场近似及其在一种有吸引力的核心软化模型流体中的应用
DOI：
10.1088/1742-5468/2010/11/p11039
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发表时间：
2010-11
影响因子：
2.4
通讯作者：
Zhou, Shiqi
中科院分区：
文献类型：
--
作者：
Zhou, Shiqi
提出了一种新的过剩亥姆霍兹自由能密度泛函的计算方法。本计划是同构的一个常用的平均场近似（MFA）的方法，但超越了后者，本计划包含一个散装二阶直接相关函数（DCF），它可以通过数值求解散装Ornstein-Zernike（OZ）积分方程理论（IET），因此，在一般情况下更准确比散装二阶DCF预期从MFA方法。该计划的经典密度泛函理论（DFT）的框架中应用到一个所谓的有吸引力的核心软化模型势与双方阱吸引在均匀条件下。定量地发现，本方案是在一般更准确的比两个先前确认的三阶+二阶微扰DFT和非均匀五阶热力学微扰理论，即使本方案是在一个纯粹的预测方式和三阶+二阶微扰DFT是在一个部分预测的方式实现。定性地，本方案的特征在于先前方法不具有的几个期望的特征：（i）它不涉及任何可调参数，并且这允许方便的应用。(ii)它不处理的问题，确定自洽的一个有效的硬球直径和尾部的贡献，充分考虑对潜在的。(iii)虽然本方案使用OZ IET来提供输入信息，但它安全地适用于体相图的亚临界区域。
A novel scheme is advanced for an excess Helmholtz free energy density functional. The present scheme is isomorphic to one frequently used mean field approximation (MFA) methodology, but goes beyond the latter in that the present scheme contains a bulk second-order direct correlation function (DCF) which can be obtained by numerically solving a bulk Ornstein–Zernike (OZ) integral equation theory (IET), and is therefore in general more accurate than the bulk second-order DCF expected from MFA methodology. The scheme is applied in the framework of classical density functional theory (DFT) to one so-called attractive core-softened model potential with a double square well attraction in homogeneous conditions. Quantitatively it is found that the present scheme is in general more accurate than two previously confirmed third-order + second-order perturbation DFT and non-uniform fifth-order thermodynamic perturbation theory, even if the present scheme is implemented in a purely predictive manner and the third-order + second-order perturbation DFT is implemented in a partially predictive manner. Qualitatively the present scheme is characterized by several desirable features not possessed by previous methodologies: (i) It is not concerned with any adjustable parameters, and this allows for handy applications. (ii) It does not deal with problems of determining self-consistently both an effective hard sphere diameter and a tail contribution to the full pair potential under consideration. (iii) Although the present scheme uses OZ IET to supply input information, it is safely applicable to subcritical regions of the bulk phase diagram.
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DOI：
10.1063/1.3264109
发表时间：
2009-11
期刊：
The Journal of chemical physics
影响因子：
--
作者：
S. Varga;F. Vesely
通讯作者：
S. Varga;F. Vesely
影响因子：
3.7
作者：
J. Nogueira;E. Martínez-Núñez;S. Vázquez
通讯作者：
J. Nogueira;E. Martínez-Núñez;S. Vázquez
DOI：
10.1063/1.3125930
发表时间：
2009-05
期刊：
The Journal of chemical physics
影响因子：
--
作者：
O. Pizio;H. Domínguez;Yurko Duda;S. Sokołowski
通讯作者：
O. Pizio;H. Domínguez;Yurko Duda;S. Sokołowski
DOI：
10.1039/b917204a
发表时间：
2010
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
Linda Viererblová;J. Kolafa;S. Labík;A. Malijevský
通讯作者：
Linda Viererblová;J. Kolafa;S. Labík;A. Malijevský
DOI：
10.1063/1.3242717
发表时间：
2009-10
期刊：
The Journal of chemical physics
影响因子：
--
作者：
Shiqi Zhou
通讯作者：
Shiqi Zhou