Density functional theory based effective fragment potential method

Ivana Adamovic; Mark A.Freitag; Mark S.Gordon

首页> 外文期刊>The Journal of Chemical Physics >Density functional theory based effective fragment potential method

【24h】

Density functional theory based effective fragment potential method

机译：基于密度泛函理论的有效片段势方法

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The effective fragment potential (EFP) method,is a discrete method for the treatmetn of solvent effects,originally formulated using Hartree-Fock (HF) theory. here,a density functional theory (DFT) based implementation of the EFP method is presented for water as a solvent. In developing the DFT based implementation of the EFP method is presented for water as a solvent. In developing the DFT based EFP method for water,all molecular properties (multipole moments,polarizability tensors,screening parameters,and fitting parameters for the exchange repulsion potential) are recalculated and optimized,using the B3LYP functional. Initial tests for water dimer,small water clusters,and the glycine-water system show good agreement with ab initio and DFT calculations.Several computed properties exhibit marked improveemnt relative to the Hartree-Fock based method,presumably because the DFT based method includes some dynamic electron correlation through the corresponding functional.

机译：有效碎片电势（EFP）方法是一种用于处理溶剂效应的离散方法，最初使用Hartree-Fock（HF）理论制定。在此，针对水作为溶剂，提出了基于密度泛函理论（DFT）的EFP方法实施方案。在开发基于DFT的EFP方法时，提出了以水为溶剂的方法。在开发基于DFT的水EFP方法时，使用B3LYP函数重新计算和优化了所有分子特性（多极矩，极化张量，筛选参数和交换排斥势的拟合参数）。水二聚体，小水团簇和甘氨酸-水系统的初始测试与从头算和DFT计算显示出良好的一致性。相对于基于Hartree-Fock的方法，几个计算的特性表现出明显的改进，大概是因为基于DFT的方法包括一些动态特性。电子通过相应的功能相关。

著录项

来源
《The Journal of Chemical Physics》 |2003年第15期|共8页
作者
Ivana Adamovic; Mark A.Freitag; Mark S.Gordon;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. Density functional theory based generalized effective fragment potential method [J] . Kiet A. Nguyen, Ruth Pachter, Paul N. Day The Journal of Chemical Physics . 2014,第24期

机译：基于密度泛函理论的广义有效片段势方法
2. Density functional theory based effective fragment potential method [J] . Ivana Adamovic, Mark A.Freitag, Mark S.Gordon The Journal of Chemical Physics . 2003,第15期

机译：基于密度泛函理论的有效片段势方法
3. Density functional theory based effective fragment potential method [J] . Ivana Adamovic, Mark A.Freitag, Mark S.Gordon The Journal of Chemical Physics . 2003,第15期

机译：基于密度泛函理论的有效片段势方法
4. Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations [C] . YANG Fan, LIU YuWen, OU LiHui, International conference of molecular simulations and applied informatics technologies . 2012

机译：基于密度泛函理论（DFT）的改进的嵌入式原子方法势：弥合纳米级理论模拟与DFT计算之间的差距
5. APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY USING AN OPTIMIZED COMPOSITE EFFECTIVE POTENTIAL AND SIMPLE GRADIENT EXPANSIONS OF THE KINETIC AND EXCHANGE ENERGY DENSITY FUNCTIONALS. [D] . MOBAREK, OWAISH HARBI M. 1984

机译：使用优化的复合有效势和动能及交换能密度函数的简单梯度展开来逼近密度泛函理论。
6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

机译：在6-31 + G ** + LaNL2DZ混合基础加上密度泛函理论方法及有效核势集的评估：对第一行过渡金属配合物的生成热势和电离势预测
7. Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method [O] . Adamovic, Ivana, Gordon, Mark S. 2005

机译：溶剂对SN2反应的影响：基于密度泛函理论的有效片段电势方法的应用
8. Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint). [R] . Pachter, R., Nguyen, K. A., Day, P. N. 2014

机译：基于密度泛函理论的广义有效碎片势方法（postprint）。

Density functional theory based effective fragment potential method

摘要

著录项

相似文献

相关主题

期刊订阅