Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction

A space-time adaptive method for simulating complex cardiac dynamics.

For plane-wave and many-spiral states of the experimentally based Luo-Rudy 1 model of heart tissue in large (8 cm square) domains, we show that a space-time-adaptive time-integration algorithm can achieve a factor of 5 reduction in computational effort and memory-but without a reduction in accuracy-when compared to an algorithm using a uniform space-time mesh at the finest resolution. Our resul...

Size-consistent self-consistent configuration interaction from a complete active space: Excited states

The self-consistent size consistent on a complete active space singly and doubly configuration interaction ~SC!CAS-SDCI method is applied to excited states. The (SC) correction is performed on a closed shell state, and the excited states are obtained by diagonalization of the dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to a...

Variational-Splitting Time Integration of the Multi-Configuration Time-Dependent Hartree–Fock Equations in Electron Dynamics

We discuss the numerical approximation of the solution to the multi-configuration time-dependent Hartree-Fock (MCTDHF) equations in quantum dynamics. The MCTDHF method approximates the high-dimensional wave function of the time-dependent electronic Schrödinger equation by an antisymmetric linear combination of products of functions depending only on three-dimensional spatial coordinates. The eq...

INTERACTION OF PROTEINS WITH SMALL MOLECULES

Time-Dependent Real-Space Renormalization Group Method

In this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent Hamiltonians. We drive the time-dependent recursion relations for the renormalized tight-binding Hamiltonian by decimating selective sites of lattice iteratively. The formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...