Influence of Coulomb-attenuation on exchange-correlation functional quality.
Influence of Coulomb-attenuation on exchange-correlation functional quality.
复制标题
库仑衰减对交换相关函数质量的影响。
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
D. Tozer
中科院分区：
文献类型：
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作者：
Michael J G Peach;A. Cohen;D. Tozer
功能质量的衰减参数的依赖性-控制限制（r12->0，无穷大）的值和衰减率-研究库仑衰减交换相关功能。对于考虑的衰减和功能形式，满足一个确切的长程条件是有害的属性，如原子化能量和键长，但改善经典的反应势垒和小分子电子激发能。考虑的泛函可以提供高品质的价，里德堡，分子内和渐近分子间电荷转移（CT）的激发，但没有能够提供一个同时最佳的描述所有类别的CT激发不一定改善相比，从传统的泛函。该研究强调了进一步发展库仑衰减泛函的必要性。
The dependence of functional quality on the attenuation parameters--which control the limiting (r12-->0, infinity) values and the rate of attenuation--is investigated for a Coulomb-attenuated exchange-correlation functional. For the attenuation and functional form considered, satisfaction of an exact long-range condition is detrimental for properties such as atomisation energies and bond lengths, but does improve classical reaction barriers and small molecule electronic excitation energies. The functionals considered can provide high quality valence, Rydberg, intramolecular and asymptotic intermolecular charge transfer (CT) excitations, but none are able to provide a simultaneously optimal description of all classes; CT excitations are not necessarily improved compared to those from conventional functionals. The study highlights the need for further development of Coulomb-attenuated functionals.