Related papers: Uquantchem: A versatile and easy to use Quantum Ch…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
Quantum computing's transition from theory to reality has spurred the need for novel software tools to manage the increasing complexity, sophistication, toil, and fallibility of quantum algorithm development. We present Qualtran, an…
We introduce an open source software package UniversalQCompiler written in Mathematica that allows the decomposition of arbitrary quantum operations into a sequence of single-qubit rotations (with arbitrary rotation angles) and…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…
An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
We introduce an extension to the PySCF package which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Quantum computing has been a fascinating research field in quantum physics. Recent progresses motivate us to study in depth the universal quantum computing models (UQCM), which lie at the foundation of quantum computing and have tight…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
We introduce the Simulator for Quantum Networks and Channels ($\texttt{SQUANCH}$), an open-source Python library for creating parallelized simulations of distributed quantum information processing. The framework includes many features of a…
In this paper, we present the Quantum Information Software Developer Kit - Qiskit, for teaching quantum computing to undergraduate students, with basic knowledge of quantum mechanics postulates. We focus on presenting the construction of…
Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Quantum computing is advancing rapidly in hardware and algorithms, but broad accessibility demands a comprehensive, efficient, unified software stack. Such a stack must flexibly span diverse hardware and evolving algorithms, expose usable…
QCMPI is a quantum computer (QC) simulation package written in Fortran 90 with parallel processing capabilities. It is an accessible research tool that permits rapid evaluation of quantum algorithms for a large number of qubits and for…