Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests

Perturbation of Periodic Boundary-Conditions

Anti-Periodic Boundary Conditions in Supersymmetric DLCQ

It is of considerable importance to have a numerical method for solving supersymmetric theories that can support a non-zero central charge. The central charge in supersymmetric theories is in general a boundary integral and therefore vanishes when one uses periodic boundary conditions. One is therefore prevented from studying BPS states in the standard supersymmetric formulation of DLCQ (SDLCQ)...

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets.

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using "ChElPG" atomic charges, which are determined by fitting to ...

Solution of Inverse Euler-Bernoulli Problem with Integral Overdetermination and Periodic Boundary Conditions

In this work, we tried to find the inverse coefficient in the Euler problem with over determination conditions. It showed the existence, stability of the solution by iteration method and linearization method was used for this problem in numerical part. Also two examples are presented with figures.

Molecular dynamics with helical periodic boundary conditions

Helical symmetry is often encountered in nature and thus also in molecular dynamics (MD) simulations. In many cases, an approximation based on infinite helical periodicity can save a significant amount of computer time. However, standard simulations with the usual periodic boundary conditions (PBC) are not easily compatible with it. In the present study, we propose and investigate an algorithm ...