Advances in potential-driven density-fuctional theory

密度泛函理论是合理化和预测物质物理和化学性质的最有效的计算工具。虽然这个理论原则上是精确的，但实际上它需要近似两个未知量之一：电子密度的泛函或相关的有效电势。在这一领域工作的大多数研究人员专注于功能和降级的潜力，以支持作用。我们希望把潜力放在第一位。势驱动的密度泛函理论提供了许多优于传统方法的优点，但目前还不太发达，需要解决几个理论挑战，才能成为一个实用的工具。拟议的研究计划有以下目标：（一）解决悬而未决的问题，在理论的有效势;（二）发展的计算方法的势驱动的密度泛函理论;（三）研究的数学性质的有效势;（四）设计的实际模型势;（五）计算的分子性质使用模型势。这些进展将建立在我们最近从有效势重建密度泛函的工作和该领域的其他最新发展所奠定的基础上。虽然还有更多的工作要做，但很明显，有效势的思想可能会扩展现代密度泛函理论的可能性，并对化学，物理和材料科学的计算研究产生重大影响。

Density-functional theory is the most effective computational tool for rationalizing and predicting physical and chemical properties of matter. Although this theory is in principle exact, in practice it requires approximating one of two unknown quantities: either a functional of the electron density or the associated effective potential. Most researchers working in this field focus on the functional and relegate the potential to a supporting role. We would like to put the potential first. The potential-driven density-functional theory offers a number of advantages over the conventional approach but is currently much less developed and requires solving several theoretical challenges before it can become a practical tool. The proposed research program has the following objectives: (i) solution of outstanding problems in the theory of effective potentials; (ii) development of the computational methodology of potential-driven density-functional theory; (iii) study of the mathematical properties of effective potentials; (iv) design of practical model potentials; (v) calculations of molecular properties using model potentials. These advances will be built upon the foundation laid by our recent work on reconstruction of density functionals from effective potentials and other latest developments in the field. While much more work needs to be done, it is clear that thinking in terms of effective potentials may expand the possibilities of modern density-functional theory and make a significant impact on computational research in chemistry, physics, and materials science.