Related papers: Quantum Equation-of-Motion Method with Single, Dou…
In this contribution we review in a rigorous, yet comprehensive fashion the assessment of the one-body reduced density matrices derived from the most used single-reference excited-state calculation methods in the framework of the…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We investigate different types of collective excitations in a quantum dot containing finite number of electrons at zero magnetic field. To estimate the excitation energies analytically we follow the energy weighted sum-rule approach. We…
Quantum Monte Carlo (QMC) methods have proven to be highly accurate for computing excited states, but the choice of optimization strategies for multiple states remains an active topic of investigation. In this work, we revisit the…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical…
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018)] and unify various methodological aspects of these diverse…
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…
It is vital to minimise the impact of errors for near-future quantum devices that will lack the resources for full fault tolerance. Two quantum error mitigation (QEM) techniques have been introduced recently, namely error extrapolation…
We analyze simple quantum error detection and quantum error correction protocols relevant to current experiments with superconducting qubits. We show that for qubits with energy relaxation the repetitive N-qubit codes cannot be used for…
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…
We present a novel approach for efficient preparation of electronic ground states, leveraging the optimizer ExcitationSolve [J\"ager et al., Comm. Phys. (2025)] and established variational quantum eigensolver-based operator selection…
The \textit{ab initio} approach is used to evaluate the excitation energies of the $2s2p \, ^{2S+1}P_J$ states from the ground state as well as the $2s2p \, ^3P_1 \rightarrow 2s2p \, ^3P_0$ and $2s2p \, ^3P_2 \rightarrow 2s2p \, ^3P_1$…
We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their…
We study two different methods to prepare excited states on a quantum computer, a key initial step to study dynamics within linear response theory. The first method uses unitary evolution for a short time $T=\mathcal{O}(\sqrt{1-F})$ to…
The equation of motion method (EOM) is one of the approximations to calculate transport coefficients of interacting electron systems. The method is known to be useful to examine high-temperature properties. However, sometimes a naive…
In the framework of the computational determination of highly-accurate vertical excitation energies in small organic compounds, we explore the possibilities offered by the equation-of-motion formalism relying on the approximate fourth-order…
We discuss a method to follow step-by-step time evolution of atomic and molecular systems based on QED (Quantum Electrodynamics). Our strategy includes expanding the electron field operator by localized wavepackets to define creation and…