Related papers: Strongly Contracted N-Electron Valence State Pertu…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic molecules studied by Schreiber et al. [M. Schreiber, M.R.…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Many complex physical systems admit natural decomposition into an exactly solvable component and a perturbative correction. Rather than training neural networks to learn complete trajectories from scratch, we introduce Neural Network…
We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian,…
Quantum noise fundamentally limits the utility of near-term quantum devices, making error mitigation essential for practical quantum computation. While traditional quantum error correction codes require substantial qubit overhead and…
Reducing computational scaling for simulating non-Markovian dissipative dynamics using artificial neural networks is both a major focus and formidable challenge in open quantum systems. To enable neural quantum states (NQSs), we encode…
We formulate a precise tradeoff relation between correlation and disturbance for sequential $n$-outcome quantum measurements in Hilbert spaces of arbitrary dimension. This relation highlights key symmetry properties useful for robust…
Classical-quantum computational complexity separations are an important motivation for the long-term development of digital quantum computers, but classical-quantum complexity equivalences are just as important in our present era of noisy…
In this paper, we develop a non-perturbation theory for describing decoherence dynamics of electron charges in a double quantum dot gated by electrodes. We extend the Feynman-Vernon influence functional theory to fermionic environments and…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
While many classical algorithms rely on Laplace transforms, it has remained an open question whether these operations could be implemented efficiently on quantum computers. In this work, we introduce the Quantum Laplace Transform (QLT),…
We demonstrate quantum many-body state reconstruction from experimental data generated by a programmable quantum simulator, by means of a neural network model incorporating known experimental errors. Specifically, we extract restricted…
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the…
A new linked cluster expansion for the calculation of ground state observables of complex nuclei with realistic interactions has been developed [1-3]; using the V8' potential [4] the ground state energy, density and momentum distribution of…
With the local resonant interaction between a nitrogen-vacancy-center ensemble (NVE) and a superconducting coplanar resonator, and the single-qubit operation, we propose two protocols for the state transfer between two remote NVEs and for…