Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry

点击翻译按钮获取中文摘要

Many of the critical issues facing our society involve chemistry. Alternative fuels, green energy, prescription drugs and their effects, high temperature superconductors, and recyclable materials are all active areas of chemical research. The physical laws which govern all of chemistry have been known for nearly a century but lead to mathematical equations that can only be solved approximately. Most approximate methods face a trade-off between accuracy and cost, and obtaining the correct result often requires extremely accurate calculations. Obtaining such high accuracy is excruciatingly time-consuming. We are developing a set of new approaches that will achieve sufficiently high accuracy with much less computational cost than existing methods. My unique approach is based upon utilizing the solutions of exactly solvable models that produce the qualitative picture, then systematically building upon them to obtain the correct quantitative result. This approach combines the advantages of several well-understood approaches, while avoiding their respective pitfalls. My goal is to provide chemists a computational tool that they can use to reduce the inevitable trial-and-error of experiments. By increasing the effectiveness and efficiency of chemists everywhere, our research will lead to new innovations that benefit society.