2005 Fiscal Year Final Research Report Summary
Simulation and Dynamics of Real Chemical Systems
| Project/Area Number |
14002004
|
|---|
| Research Category |
Grant-in-Aid for Specially Promoted Research
|
| Allocation Type | Single-year Grants |
|---|
| Review Section |
Chemistry
|
|---|
| Research Institution | The University of Tokyo |
|---|
Principal Investigator |
HIRAO Kimihiko The University of Tokyo, School of Engineering, Professor, 大学院・工学研究科, 教授 (70093169)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
NAKAJIMA Takahito The University of Tokyo, School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (10312993)
TSUNEDA Takao The University of Tokyo, School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (20312994)
NAKANO Haruyuki Kyushu University, Graduate school of Science, Professor, 大学院・理学研究院, 教授 (90251363)
|
|---|
| Project Period (FY) |
2002 – 2005
|
| Keywords | ab initio molecular orbital theory / density functional theory / relativistic effects / linear scaling algorithms / long-range corrected functional / UTChem / correlation effect / ab initio dynamics |
|---|
| Research Abstract |
The purpose of the present project is to develop next generation molecular theory and its software which provide an unambiguous way to carry out the simulations and dynamics for real systems. Accurate theoretical/computational chemistry has evolved dramatically and has opened up a world of new possibilities. It can treat real systems with predictive accuracy. Computational chemistry is becoming an integral part of chemistry research. We are interested in theory development and application calculations.
We have continued our research in the following three directions: (i) development of new ab initio theory, particularly multireference based perturbation theory; (ii) development of exchange and correlation functionals in density functional theory; (iii) development of molecular theory including relativistic effects;
(iv) development of linear scaling algorithms; and (v) development of UTChem program package. UTChem is high-performance software for carrying out ab initio quantum chemistry calculations to calculate electronic wavefunctions, and chemical properties of polyatomic molecules. UTChem has been released for the public on the web since 2004. We have enjoyed good progress in each of the above five areas. We are very excited about our discoveries of new theory and algorithms, and new findings in chemistry.
|
