Related papers: Maple's Quantum Chemistry Package in the Chemistry…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
Quantum computations operate in the quantum world. For their results to be useful in any way, there is an intrinsic necessity of cooperation and communication controlled by the classical world. As a consequence, full formal descriptions of…
Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a graph neural network, the molecular design problem is…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
This work presents the implementation of single-qubit gates, including $R_x$ and $R_z$ gates realized using transparent adhesive tape, and $R_y$ gates obtained with optically active maple and agave solutions. These gates form the native…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
Quantum computing (QC) introduces a novel mode of computation with the possibility of greater computational power that remains to be exploited - presenting exciting opportunities for high performance computing (HPC) applications. However,…
In recent years, the number of hybrid algorithms that combine quantum and classical computations has been continuously increasing. These two approaches to computing can mutually enhance each others' performances thus bringing the promise of…
Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the Unitary Coupled Cluster ansatz. The…
Quantum entanglement remains a challenging concept to teach and visualise due to its microscopic and non-classical nature. We present innovative educational demonstration material consisting of electronic dice that simulate the properties…
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…
Using a quantum processor to embed and process classical data enables the generation of correlations between variables that are inefficient to represent through classical computation. A fundamental question is whether these correlations…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce the thermodynamic and structural properties. The objective is to develop a means for exploiting strong coupling classical methods (e.g.,…
We describe how one may go about performing quantum computation with arbitrary "quantum stuff", as long as it has some basic physical properties. Imagine a long strip of stuff, equipped with regularly spaced wires to provide input settings…
The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the…
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this…