2010 Fiscal Year Final Research Report
Development of a high accuracy electronic structure theory : Quantum Monte Carlo method using electronic configurations
| Project/Area Number |
21750027
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Institute for Molecular Science |
|---|
Principal Investigator |
OHTSUKA Yuhki Institute for Molecular Science, 理論・計算分子科学研究領域, 助教 (70397587)
|
|---|
| Project Period (FY) |
2009 – 2010
|
| Keywords | 理論化学 |
|---|
| Research Abstract |
The quantum Monte Carlo (QMC) method is the method to solve the Schrodinger equation by using random numbers. In this study, we developed a new QMC method in which electrons are treated as electronic configurations instead of particles. A merit of this method is that we can avoid the trial wave function dependence that is an important problem of the QMC method. We wrote a parallel program of this new method. The exact solutions were obtained in test calculations.
|
