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The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
We study multipartite entanglement in non-equilibrium quantum phase transition (NEQPT) attainable in a coherently driven atomic ensemble undergoing collective decay. The NEQPT arises in the steady state of the system as the drive field…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
Optimal measurement is required to obtain the quantum and classical correlations of a quantum state, and the crucial difficulty is how to acquire the maximal information about one system by measuring the other part; in other words, getting…
The simulation of strongly correlated many-electron systems is one of the most promising applications for near-term quantum devices. Here we use a class of eigenvalue solvers (presented in Phys. Rev. Lett. 126, 070504 (2021)) in which a…
Quantum networks (QNs) have been predominantly driven by discrete-variable (DV) architectures. Yet, optical platforms naturally generate Gaussian states--the common states of continuous-variable (CV) systems, making CV-based QNs an…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use…
The second-order multireference driven similarity renormalization group perturbation theory (DSRG-MRPT2) theory provides an efficient means of correcting the dynamical correlation with the multiconfiguration reference function. The…
A multicomponent second-order M{\o}ller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional.…
Reduced density matrices (RDMs) are fundamental in quantum information processing, allowing the computation of local observables, such as energy and correlation functions, without the exponential complexity of fully characterizing quantum…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We propose and analyze a method for improving quantum chemical energy calculations on a quantum computer impaired by decoherence and shot noise. The error mitigation approach relies on the fact that the one- and two-particle reduced density…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
Classical shadow tomography offers a scalable route to estimating properties of quantum states, but the resulting reduced density matrices (RDMs) often violate constraints that ensure they represent $N$-electron states -- known as…