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Subspace methods for electronic structure simulations on quantum computers
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where
the time-independent Schrödinger equation for a quantum system is projected onto a …
the time-independent Schrödinger equation for a quantum system is projected onto a …
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 …
Electronic excited states from a variance-based contracted quantum eigensolver
Electronic excited states of molecules are central to many physical and chemical processes,
and yet they are typically more difficult to compute than ground states. In this paper we …
and yet they are typically more difficult to compute than ground states. In this paper we …
Simulation of a Diels–Alder reaction on a quantum computer
The simulation of chemical reactions is an anticipated application of quantum computers.
Using a Diels–Alder reaction as a test case, in this study we explore the potential …
Using a Diels–Alder reaction as a test case, in this study we explore the potential …
Simulating Vibrational Dynamics on Bosonic Quantum Devices
Bosonic quantum devices, which utilize harmonic oscillator modes to encode information,
are emerging as a promising alternative to conventional qubit-based quantum devices …
are emerging as a promising alternative to conventional qubit-based quantum devices …
Probing Quantum Efficiency: Exploring System Hardness in Electronic Ground State Energy Estimation
S Choi, I Loaiza, RA Lang… - Journal of Chemical …, 2024 - ACS Publications
We consider the question of how correlated the system hardness is between classical
algorithms of electronic structure theory in ground state estimation and quantum algorithms …
algorithms of electronic structure theory in ground state estimation and quantum algorithms …
Quantum Measurement for Quantum Chemistry on a Quantum Computer
Quantum chemistry is among the most promising applications of quantum computing,
offering the potential to solve complex electronic structure problems more efficiently than …
offering the potential to solve complex electronic structure problems more efficiently than …
Fighting noise with noise: a stochastic projective quantum eigensolver
MA Filip - Journal of Chemical Theory and Computation, 2024 - ACS Publications
In the current noisy intermediate scale quantum era of quantum computation, available
hardware is severely limited by both qubit count and noise levels, precluding the application …
hardware is severely limited by both qubit count and noise levels, precluding the application …
Quantum computation of π → π* and n → π* excited states of aromatic heterocycles
The computation of excited electronic states is an important application for quantum
computers. In this work, we simulate the excited state spectra of four aromatic heterocycles …
computers. In this work, we simulate the excited state spectra of four aromatic heterocycles …
Occupation-number quantum-subspace-expansion approach to computing the single-particle Green function: An opportunity for noise filtering
We introduce a hybrid quantum-classical algorithm to compute the Green function for
strongly correlated electrons on noisy intermediate-scale quantum (NISQ) devices. The …
strongly correlated electrons on noisy intermediate-scale quantum (NISQ) devices. The …