A charge-conserving approximation——method for ab initio calculations

A new method is presented for approximate ab initio calculations in quantum chemistry. It is called CCAM (charge conserving approximation method). The calculation method does not include the use of empirical parameters. We use Slater type orbitals as basis set, replacing STO's by STO-2G functions to evaluate three- and four-center integrals and making the STO-2G two- orbital charge distributions have the same total charge as STO. The results are presented for test calculations on five molecules. In view of these results, CCAM is better than ab initio calculations over STO-6G in the results on total energies, kinetic energies and occupied orbital energies. In atomic populations, dipole moments and unoccupied orbital energies, CCAM is also satisfactory. We estimate that CCAM would be as fast as ab initio calculations over STO-2G in evaluating molecular integrals.

Explicit structure-preserving geometric particle-in-cell algorithm in curvilinear orthogonal coordinate systems and its applications to whole-device 6D kinetic simulations of tokamak physics

Explicit structure-preserving geometric particle-in-cell(PIC)algorithm in curvilinear orthogonal coordinate systems is developed.The work reported represents a further development of the structure-preserving geometric PIC algorithm achieving the goal of practical applications in magnetic fusion research.The algorithm is constructed by discretizing the field theory for the system of charged particles and electromagnetic field using Whitney forms,discrete exterior calculus,and explicit non-canonical symplectic integration.In addition to the truncated infinitely dimensional symplectic structure,the algorithm preserves exactly many important physical symmetries and conservation laws,such as local energy conservation,gauge symmetry and the corresponding local charge conservation.As a result,the algorithm possesses the long-term accuracy and fidelity required for first-principles-based simulations of the multiscale tokamak physics.The algorithm has been implemented in the Sym PIC code,which is designed for highefficiency massively-parallel PIC simulations in modern clusters.The code has been applied to carry out whole-device 6 D kinetic simulation studies of tokamak physics.A self-consistent kinetic steady state for fusion plasma in the tokamak geometry is numerically found with a predominately diagonal and anisotropic pressure tensor.The state also admits a steady-state subsonic ion flow in the range of 10 km s-1,agreeing with experimental observations and analytical calculations Kinetic ballooning instability in the self-consistent kinetic steady state is simulated.It is shown that high-n ballooning modes have larger growth rates than low-n global modes,and in the nonlinear phase the modes saturate approximately in 5 ion transit times at the 2%level by the E×B flow generated by the instability.These results are consistent with early and recent electromagnetic gyrokinetic simulations.