In several problems of quantum many body physics, one is required to handle complex expressions originating in the non-commutative nature of quantum operators. Their manipulation requires precise ordering and application of simplification rules. This can be cumbersome, tedious and error prone, and often a challenge to the most expert researcher. In this paper we present a software package DiracQ to facilitate such manipulations. The package DiracQ consists of functions based upon and extending considerably the symbolic capabilities of Mathematica. With DiracQ, one can proceed with large scale algebraic manipulations of expressions containing combinations of ordinary numbers or symbols (the c-numbers) and arbitrary sets of non-commuting variables (the q-numbers) with user defined properties. The DiracQ package is user extendable and comes encoded with the algebraic properties of several standard operators in popular usage. These include Fermionic and Bosonic creation and annihilation operators, spin operators, and canonical position and momentum operators. An example book is provided with some suggestive calculations of large-scale algebraic manipulations.
In several problems of quantum many body physics, one is required to handle complex expressions originating in the non-commutative nature of quantum operators. Their manipulation requires precise ordering and application of simplification rules. This can be cumbersome, tedious and error prone, and often a challenge to the most expert researcher. In this paper we present a software package DiracQ to facilitate such manipulations. The package DiracQ consists of functions based upon and extending considerably the symbolic capabilities of Mathematica. With DiracQ, one can proceed with large scale algebraic manipulations of expressions containing combinations of ordinary numbers or symbols (the c-numbers) and arbitrary sets of non-commuting variables (the q-numbers) with user defined properties. The DiracQ package is user extendable and comes encoded with the algebraic properties of several standard operators in popular usage. These include Fermionic and Bosonic creation and annihilation operators, spin operators, and canonical position and momentum operators. An example book is provided with some suggestive calculations of large-scale algebraic manipulations.
We present a software package DiracQ, for use in quantum many-body Physics. It is designed for helping with typical algebraic manipulations that arise in quantum Condensed Matter Physics and Nuclear Physics problems, and also in some subareas of Chemistry. DiracQ is invoked within a Mathematica session, and extends the symbolic capabilities of Mathematica by building in standard commutation and anticommutation rules for several objects relevant in many-body Physics. It enables the user to carry out computations such as evaluating the commutators of arbitrary combinations of spin, Bose and Fermi operators defined on a discrete lattice, or the position and momentum operators in the continuum. Some examples from popular systems, such as the Hubbard model, are provided to illustrate the capabilities of the package.
Solving problems in quantum mechanics is an essential skill and research activity for physicists, mathematicians, engineers and others. Nowadays, the labor of scientific computation has been greatly eased by the advent of computer algebra packages, which do not merely perform number crunching, but also enable users to manipulate algebraic expressions and equations symbolically. For example, the manipulations of noncommutative operators, differentiation and integration can now be carried out algebraically by the computer algebra package. This book collects standard and advanced methods in quantum mechanics and implements them using SymbolicC++ and Maxima, two popular computer algebra packages. Throughout, the sample programs and their outputs are accompanied with explanatory text of the underlying mathematics and physics explained in detail. Selected problems have also been implemented using two other popular packages Mathematica and Maple while some problems are implemented in C++. Modern developments in quantum theory are covered extensively, beyond the standard quantum mechanical techniques. The new research topics added to this second edition are: entanglement, teleportation, Berry phase, Morse oscillator, Magnus expansion, wavelets, Pauli and Clifford groups, coupled Bose Fermi systems, super-Lie algebras, etc.
Computational many-body theories in quantum chemistry, condensed matter, and nuclear physics aim to provide sufficiently accurate description of and insights into the motion of many interacting particles. Due to their intrinsic complexity, the development of such theories generally involves very complex, tedious, and error-prone symbolic manipulations. Here a complete solution to automate the symbolics in many-body theory development is attempted. General data structures based on an existing computer algebra system are designed to specifically address the symbolic problems for which there is currently no satisfactory handling. Based on the data structures, algorithms are given to accomplish common symbolic manipulations and simplifications. Noncommutative algebraic systems, tensors with symmetry, and symbolic summations can all enjoy deep simplifications efficient enough for theories of very complex form. After the symbolic derivation, novel algorithms for automatic optimization of tensor contractions and their sums are devised, which can be used together with automatic code generation tools. In this way, the burden of symbolic tasks in theory development can be vastly reduced, with the potential to spare scientists more time and energy for the actual art and science of many-body theories.
We introduce QuAlg, an open-source symbolic algebra package for quantum information. QuAlg supports working with qubit-states, qudit-states, fock-states and even wave-functions in infinite dimenional Hilbert spaces. States can have amplitudes which are pure complex numbers or more complicated symbolic expressions involving for example delta-distributions. These symbolic expressions can be automatically simplified and integrated. Furthermore, arbitrary operators can be defined, even transformations between different Hilbert spaces. Operators can be applied to states or used to defined measurement operators.
Computational Many-Body Physics via M2q Algebra
The many-body Hamiltonians and other fermionic physical observables are expressed in terms of fermionic creation and annihilation operators, which form the algebra of canonical anti-commutation relations (CAR). In this work we use a canonical isomorphism between CAR and M2∞ algebras to derive analytic matrix representations of many-fermion operators. Code-lines implementing these matrix representations are supplied and Hubbard-type Hamiltonians are worked out explicitly.
Pauli matrices and Pauli strings are widely used in quantum computing. These mathematical objects are useful to describe or manipulate the quantum state of qubits. They offer a convenient basis to express operators and observables used in different problem instances such as molecular simulation and combinatorial optimization. Therefore, it is important to have a well-rounded, versatile and efficient tool to handle a large number of Pauli strings and operators expressed in this basis. This is the objective behind the development of the PauliArray library presented in this work. This library introduces data structures to represent arrays of Pauli strings and operators as well as various methods to modify and combine them. Built using NumPy, PauliArray offers fast operations and the ability to use broadcasting to easily carry out otherwise cumbersome manipulations. Applications to the fermion-to-qubit mapping, to the estimation of expectation values and to the computation of commutators are considered to illustrate how PauliArray can simplify some relevant tasks and accomplish them faster than current libraries.