Related papers: Differentiable quantum computational chemistry wit…
Quantum chemistry is a promising application of future quantum computers, but the requirements on qubit count and other resources suggest that modular computing architectures will be required. We introduce an implementation of a quantum…
Parity-time ($PT$)-symmetric Hamiltonians exhibit non-unitary dynamical evolution while maintaining real spectra, and offer unique approaches to quantum sensing and entanglement generation. Here we present a method for simulating the…
This study established a quantum-classical hybrid framework that integrates quantum computing paradigm with meshfree finite particle method. By harnessing quantum superposition and entanglement, it hybridized the critical computational…
Feynmans ideas to employ quantum systems for simulating other quantum systems gave rise to quantum simulation. While current quantum computers are still prone to decoherence and rely on error correction, the development of hybrid algorithms…
Quantum computation offers a promising alternative to classical computing methods in many areas of numerical science, with algorithms that make use of the unique way in which quantum computers store and manipulate data often achieving…
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical…
Modeling non-Hermitian Hamiltonians is increasingly important in classical and quantum domains, especially when studying open systems, $PT$ symmetry, and resonances. However, the quantum simulation of these models has been limited by the…
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (NISQ) devices. A particular application is to obtain ground…
Quantum Hamiltonian Computing is a recent approach that uses quantum systems, in particular a single molecule, to perform computational tasks. Within this approach, we present explicit methods to construct logic gates using two different…
The growing complexity of quantum programming frameworks has exposed a critical limitation in existing large language model (LLM)-based code assistants: general-purpose models hallucinate PennyLane-specific gate names, misplace device…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Many problems in Physics and Chemistry are formulated as the minimization of a functional. Therefore, methods for solving these problems typically require differentiating maps whose input and/or output are functions -- commonly referred to…
Quantum machine learning aims to release the prowess of quantum computing to improve machine learning methods. By combining quantum computing methods with classical neural network techniques we aim to foster an increase of performance in…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
Doping compounds can be considered a perturbation to the nuclear charges in a molecular Hamiltonian. Expansions of this perturbation in a Taylor series, i.e. quantum alchemy, has been used in literature to assess millions of derivative…
At large scales, quantum systems may become advantageous over their classical counterparts at performing certain tasks. Developing tools to analyse these systems at the relevant scales, in a manner consistent with quantum mechanics, is…
An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…