[Figure 1] (IMAGE)

Japan Advanced Institute of Science and Technology

[Figure 1]

Caption

Schematic figure of the TurboRVB workflow [K. Nakano et al. J. Chem. Phys. 152, 204121 (2020)]. The code implements flexible many-body wave function ansatz, such as JSD: Jastrow Slater, JAGP: Jastrow Geminal, and JPf: Jastrow Pfaffian. One can prepare a trial wave function using a build-in density functional theory (DFT) code and perform subsequent first-principles variational quantum Monte Carlo (VMC) and lattice discretized diffusion quantum Monte Carlo (LRDMC) calculations. Since forces acting on atoms can be computed, structural optimizations and molecular dynamics simulations are also feasible in TurboRVB.

Credit

AIP Publishing

Usage Restrictions

None

License

Licensed content

Disclaimer: AAAS and EurekAlert! are not responsible for the accuracy of news releases posted to EurekAlert! by contributing institutions or for the use of any information through the EurekAlert system.