Related papers: Quantum HF/DFT-Embedding Algorithms for Electronic…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
Digital quantum simulation has broad applications in approximating unitary evolution of Hamiltonians. In practice, many simulation tasks for quantum systems focus on quantum states in the low-energy subspace instead of the entire Hilbert…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly…
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…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…
Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states where electron density is transferred to the…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…