Related papers: Computing molecular excited states on a D-Wave qua…
The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant…
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock (TDHF) level of theory in the PySEQM software. Built on…
Quantum computers promise a qualitative speedup in solving a broad spectrum of practical optimization problems. The latter can be mapped onto the task of finding low-energy states of spin glasses, which is known to be exceedingly difficult.…
We introduce a novel hybrid quantum-classical algorithm for the near-term computation of expectation values in quantum systems at finite temperatures. This is based on two stages: on the first one, a mixed state approximating a fiducial…
The D-wave processor is a partially controllable open quantum system which exchanges energy with its surrounding environment (in the form of heat) and with the external time dependent control fields (in the form of work). Despite being…
The Variational Quantum Eigensolver (VQE), as a hybrid quantum-classical algorithm, is an important tool for effective quantum computing in the current noisy intermediate-scale quantum (NISQ) era. However, the traditional hardware-efficient…
A typical goal of a quantum simulation is to find the energy levels and eigenstates of a given Hamiltonian. This can be realized by adiabatically varying the system control parameters to steer an initial eigenstate into the eigenstate of…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
With the emergence of quantum computers, a new field of algorithmic music composition has been initiated. The vast majority of previous work focuses on music generation using gate-based quantum computers. An alternative model of computation…
Quantum computing is rapidly advancing, harnessing the power of qubits' superposition and entanglement for computational advantages over classical systems. However, scalability poses a primary challenge for these machines. By implementing a…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
We investigate the computational efficiency and thermodynamic cost of the D-Wave quantum annealer under reverse-annealing with and without pausing. Our experimental results demonstrate that the combination of reverse-annealing and pausing…
Quantum annealing is getting increasing attention in combinatorial optimization. The quantum processing unit by D-Wave is constructed to approximately solve Ising models on so-called Chimera graphs. Ising models are equivalent to quadratic…
The puzzling properties of quantum mechanics, wave-particle duality, entanglement and superposition, were dissected experimentally at past decades. However, hidden-variable (HV) models, based on three classical assumptions of wave-particle…
In this article we cover the canonical problem formulation necessary to program the D-Wave quantum processing unit (QPU) and discuss how such a problem is compiled onto the QPU. We also cover recent joint work solving a problem from…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…