Efficient Splitting Methods Based on Modified Potentials:Numerical Integration of Linear Parabolic Problems and Imaginary Time Propagation of the Schrodinger Equation

We present a new family of fourth-order splitting methods with positive coefficients especially tailored for the time integration of linear parabolic problems and,in particular,for the time dependent Schrodinger equation,both in real and imaginary time.They are based on the use of a double commutator and a modified processor,and are more efficient than other widely used schemes found in the literature.Moreover,for certain potentials,they achieve order six.Several examples in one,two and three dimensions clearly illustrate the computational advantages of the new schemes.

Optimization of the imaginary time step evolution for the Dirac equation

Taking the single neutron levels of 12C in the Fermi sea as examples,the optimization of the imaginary time step(ITS) evolution with the box size and mesh size for the Dirac equation is investigated.For the weakly bound states,in order to reproduce the exact single-particle energies and wave functions,a relatively large box size is required.As long as the exact results can be reproduced,the ITS evolution with a smaller box size converges faster,while for both the weakly and deeply bound states,the ITS evolutions are less sensitive to the mesh size.Moreover,one can find a parabola relationship between the mesh size and the corresponding critical time step,i.e.,the largest time step to guarantee the convergence,which suggests that the ITS evolution with a larger mesh size allows larger critical time step,and thus can converge faster to the exact result.These conclusions are very helpful for optimizing the evolution procedure in the future self-consistent calculations.

First attempt to overcome the disaster of Dirac sea in imaginary time step method

Efforts have been made to solve the Dirac equation with axially deformed scalar and vector WoodsSaxon potentials in the coordinate space with the imaginary time step method. The results of the singleparticle energies thus obtained are consistent with those calculated with the basis expansion method, which demonstrates the feasibility of the imaginary time step method for the relativistic static problems.

Accurate Calculation of Equilibrium Reduced Density Matrix for the System-Bath Model:a Multilayer Multiconfiguration Time-Dependent Hartree Approach and its Comparison to a Multi-Electronic-State Path Integral Molecular Dynamics Approach

An efficient and accurate method for computing the equilibriurn reduced density matrix is presented for treating open quantum systems characterized by the systern-bath model. The method employs the rnultilayer nmlticonfiguration tirne-dependent Hartree theory for imag- inary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Harniltonian, which leads to ac- curate results in agreement with those produced by the rnulti-electronic-state path integral molecular dynamics method.

Single particles in a reflection-asymmetric potential

Single particles moving in a reflection-asymmetric potential are investigated by solving the Schr6dinger equation of the reflectionasymmetric Nilsson Hamiltonian with the imaginary time method in 3D lattice space and the harmonic oscillator basis expansion method. In the 3D lattice calculation, the l2 divergence problem is avoided by introducing a damping function, and the（l2）N term in the non-spherical case is calculated by introducing an equivalent N-independent operator. The efficiency of these numerical techniques is demonstrated by solving the spherical Nilsson Hamiltonian in 3D lattice space. The evolution of the single-particle levels in a reflection-asvmmetric ootential is obtained and discussed bv the above two numerical methods, and their consistencv is shown in the obtained single-particle energies with the differences smaller than 10-4[hω0]