Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
A general framework for active space embedding methods with applications in quantum computing
We developed a general framework for hybrid quantum-classical computing of molecular
and periodic embedding approaches based on an orbital space separation of the fragment …
and periodic embedding approaches based on an orbital space separation of the fragment …
Unleashed from constrained optimization: quantum computing for quantum chemistry employing generator coordinate inspired method
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry
problems, yet they often manifest as constrained optimization problems. Here, we explore …
problems, yet they often manifest as constrained optimization problems. Here, we explore …
Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations
Quantum systems in excited states are attracting significant interest with the advent of noisy
intermediate-scale quantum (NISQ) devices. While ground states of small molecular systems …
intermediate-scale quantum (NISQ) devices. While ground states of small molecular systems …
Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
The simulation of molecular electronic structure is an important application of quantum
devices. Recently, it has been shown that quantum devices can be effectively combined with …
devices. Recently, it has been shown that quantum devices can be effectively combined with …
Quantum-Centric Study of Methylene Singlet and Triplet States
This study explores the electronic structure of the CH $ _2 $ molecule, modeled as a (6e,
23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and …
23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and …
Subspace-Based Local Compilation of Variational Quantum Circuits for Large-Scale Quantum Many-Body Simulation
Simulation of quantum many-body systems is a promising application of quantum
computers. However, implementing the time-evolution operator as a quantum circuit …
computers. However, implementing the time-evolution operator as a quantum circuit …
Balancing error budget for fermionic k-RDM estimation
The reduced density matrix (RDM) is crucial in quantum many-body systems for
understanding physical properties, including all local physical quantity information. This …
understanding physical properties, including all local physical quantity information. This …
Fragment-based initialization for quantum subspace methods
We present a quantum-classical algorithm called LAS-QKSD for multireference systems, by
combining a classical localized active space (LAS) fragment-based multireference algorithm …
combining a classical localized active space (LAS) fragment-based multireference algorithm …
A circuit-generated quantum subspace algorithm for the variational quantum eigensolver
Recent research has shown that wavefunction evolution in real and imaginary time can
generate quantum subspaces with significant utility for obtaining accurate ground state …
generate quantum subspaces with significant utility for obtaining accurate ground state …