With the approaching end of Moore’s Law, where will not be possible to improve the capacity of silicon based processors, the quantum computing appear to be a good choice to provide a new era of computation. Quantum computing can be understood as the art of transform information encoded in the state of a quantum physical system. This encoding is through the quantum bits (qubits), which can be on superposition or entangled states, enabling to explore the property called quantum parallelism. In this work is discussed the creation of a quantum programming language implementing the object-oriented paradigm (OO), allowing manipulation of classes and objects, where the quantum effects are handled through a monadic approach, extending the Featherweight Java (FJ) proposal. This language is formally defined through the operational semantics, which allow the implementation in any language that provides closures. That language formalization enables us to create an interpreter, implementing the steps of lexical, syntactic and semantic analysis, focusing in the type system to embedded quantum computing concepts in a classical language. Several examples are provided in the text, showing ways to handle the monadic layer in order to perform transformations in quantum information.
In the field of electronic structure theory, many optimizations, ranging from accelerator offloading to exploitation of modern programming constructs, have been used to improve the performance of quantum chemistry software. However, one area that has remained largely unexplored is the space of novel programming languages that can provide unique benefits to quantum chemistry software development. One such programming language is Julia, an interpreted language designed to achieve the performance of high-performance, statically compiled languages. To assess the viability of Julia, the restricted Hartree-Fock method was implemented in a new quantum chemistry software package, JuliaChem. JuliaChem is a novel quantum chemistry software designed to take advantage of Julia as much as possible while achieving runtimes comparable to that of more established quantum chemistry software packages. Performance benchmarks against the popular quantum chemistry software package GAMESS, using the S22 test set of molecules, indicate that JuliaChem displays performance that is competitive with that of GAMESS. This shows that Julia could be a potentially useful tool for the field of electronic structure theory.
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly de-scribe strong correlation and complex systems, which are the great challenge in current chemistry simulation. In this paper, we will present a standalone quantum simulation tool for chemistry, ChemiQ, which is designed to assist people carry out chemical research or molecular calculation on real or virtual quantum computers. Under the idea of modular programming in C++ language, the software is designed as a full-stack tool without third-party physics or chemistry application packages. It provides services as follow: visually construct molecular structure, quickly simulate ground-state energy, scan molecular potential energy curve by distance or angle, study chemical reaction, and return calculation results graphically after analysis.