A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach
Endou A., Nomura A., Sasaki Y., Chiba K., Hata H., Hatakeyama N., Okushi K., Suzuki A., Koyama M., Tsuboi H., Hatakeyama N., Takaba H., Kubo M., Del Carpio C.A., Kitada M., Kabashima H., Miyamoto A., Tohoku University, JP
Recently, we succeeded in realizing ultra acceleration of our tight-binding quantum chemical molecular dynamics (TB-QCMD) simulator, New-Colors, which is more than 10,000,000 times faster the traditional first-principles molecular dynamics (FPMD) method. Our novel simulator enables [...]