Decoherence and Programmable Quantum Computation

An examination of the concept of using classical degrees of freedom to drive the evolution of quantum computers is given. Specifically, when externally generated, coherent states of the electromagnetic field are used to drive transitions within the qubit system, a decoherence results due to the back reaction from the qubits onto the quantum field. We derive an expression for the decoherence rate for two cases, that of the single-qubit Walsh-Hadamard transform, and for an implementation of the controlled-NOT gate. We examine the impact of this decoherence mechanism on Grover's search algorithm, and on the proposals for use of error-correcting codes in quantum computation.Comment: submitted to Phys. Rev. A 35 double-spaced pages, 2 figures, in LaTe

PyCDFT: A Python package for constrained density functional theory

We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT is designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added to the Kohn-Sham Hamiltonian. Here we demonstrate the use of PyCDFT by performing calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy by computing the electronic coupling between diabatic states for a set of organic molecules. We show that PyCDFT yields results in agreement with existing implementations and is a robust and flexible package for performing CDFT calculations. The program is available at https://github.com/hema-ted/pycdft/.Comment: main text: 27 pages, 6 figures supplementary: 7 pages, 2 figure

SIMLA: Simulating laser-particle interactions via classical and quantum electrodynamics

We present the Fortran code SIMLA, which is designed for the study of charged particle dynamics in laser and other background fields. This can be done classically via the Landau-Lifshitz equation, or alternatively, via the simulation of photon emission events determined by strong-field quantum-electrodynamics amplitudes and implemented using Monte-Carlo type routines. Multiple laser fields can be included in the simulation and the propagation direction, beam shape (plane wave, focussed paraxial, constant crossed, or constant magnetic), and time envelope of each can be independently specified.Comment: Submitted to Comp. Phys. Comm. The associated computer program and corresponding manual will be made available on the CPC librar

WavePacket: A Matlab package for numerical quantum dynamics. II: Open quantum systems, optimal control, and model reduction

WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows, e.g., to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semi-classical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. Being highly versatile and offering visualization of quantum dynamics 'on the fly', WavePacket is well suited for teaching or research projects in atomic, molecular and optical physics as well as in physical or theoretical chemistry. Building on the previous Part I which dealt with closed quantum systems and discrete variable representations, the present Part II focuses on the dynamics of open quantum systems, with Lindblad operators modeling dissipation and dephasing. This part also describes the WavePacket function for optimal control of quantum dynamics, building on rapid monotonically convergent iteration methods. Furthermore, two different approaches to dimension reduction implemented in WavePacket are documented here. In the first one, a balancing transformation based on the concepts of controllability and observability Gramians is used to identify states that are neither well controllable nor well observable. Those states are either truncated or averaged out. In the other approach, the H2-error for a given reduced dimensionality is minimized by H2 optimal model reduction techniques, utilizing a bilinear iterative rational Krylov algorithm