相关论文: A new and efficient implementation of CC3
In this article we study the effects of higher body excitations in the relativistic CC calculations for atoms and ions with one valence electron using Fock-space CCSD, CCSD(T) and its unitary variants. The present study demonstrates that…
A robust system for use of Quantum Computation using neutral atoms is presented in this communication. This scheme exploits a multilevel atomic system interacting with two lasers in such a way that it leads to formation of two Coherent…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
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…
We consider $N_a$ three-level atoms (or systems) interacting with a one-mode electromagnetic field in the dipolar and rotating wave approximations. The order of the quantum phase transitions is determined explicitly for each of the…
Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Discovering new spin-orbit entangled ground states and emergent phases of matter requires both experimentally probing…
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar…
It is known that any bipartite unitary operator of Schmidt rank three is equivalent to a controlled unitary under local unitaries. We propose a standard form of such operators. Using the form we improve the upper bound for the entanglement…
The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well known, many state preparation methods are strongly…
Estimating molecular ground-state energies is a central application of quantum computing, requiring both the preparation of accurate quantum states and efficient energy readout. Understanding the effect of hardware noise on these…
The integration of diverse quantum resources and the exploitation of more degrees of freedom provide key operational flexibility for universal fault-tolerant quantum computation. In this work, we propose a flexible…
In this work, we present a systematic study of the occupied and unoccupied electronic states of LaCoO$_{3}$ compound using DFT, DFT+$\textit{U}$ and DFT+embedded DMFT methods. The value of $\textit{U}$ used here is evaluated by using…
Quantum state preparation is a fundamental primitive in quantum algorithms for encoding classical data into quantum amplitudes. We compare the cost of preparing general $n$-qubit states with real amplitudes using two common paradigms:…
The cost of a partitioned fluid-structure interaction scheme is typically assessed by the number of coupling iterations required per time step, while ignoring the Newton loops within the nonlinear sub-solvers. In this work, we discuss why…
Improving the description of the equation of state (EoS) of deuterium-tritium (DT) has recently been shown to change significantly the gain of an Inertial Confinement Fusion (ICF) target (Hu et al., PRL 104, 235003 (2010)). We use here an…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
We compute the energy per particle of infinite symmetric nuclear matter from chiral N3LO (next-to-next-to-next-to-leading order) two-body potentials plus N2LO three-body forces. The low-energy constants of the chiral three-nucleon force…
Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still…