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Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
We propose a quasi-particle description for the hierarchical equations of motion formalism for quantum dissipative dynamics systems. Not only it provides an alternative mathematical means to the existing formalism, the new protocol…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
According to the eigenstate thermalization ansatz, matrices representing generic few body observables take on a specific form when displayed in the eigenbasis of a chaotic Hamiltonian. We examine the effect of environmental induced…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
Quantum computers hold great promise for arriving at exact simulations of nuclear dynamical processes (e.g., scattering and reactions) that are paramount to the study of nuclear matter at the limit of stability and to explaining the…
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying…
The construction of exactly-solvable models has recently been advanced by considering integrable $T\bar{T}$ deformations and related Hamiltonian deformations in quantum mechanics. We introduce a broader class of non-Hermitian Hamiltonian…
The simulation of quantum many-body systems, relevant for quantum chemistry and condensed matter physics, is one of the most promising applications of near-term quantum computers before fault-tolerance. However, since the vast majority of…
We present a model which describes coherent and incoherent processes in continuous-variable atom-light interfaces. We assume Gaussian states for light and atoms and formulate the system dynamics in terms of first and second moments of the…
Large-scale quantum systems require optical coherence between distant quantum devices, necessitating spectral indistinguishability. Scalable solid-state platforms offer promising routes to this goal. However, environmental disorders,…
A general scheme is given for supercomputer simulation of quantum processes, which are described by various modifications of finite-dimensional cavity quantum electrodynamics models, including Jaynes-Cummings-Hubbard model and…
We investigate low-temperature dephasing in several model systems, where a quantum degree of freedom is coupled to a bath. Dephasing, defined as the decay of the coherence of inital non-equilibrium states, also influences the dynamics of…
Current and near term quantum computers (i.e. NISQ devices) are limited in their computational power in part due to qubit decoherence. Here we seek to take advantage of qubit decoherence as a resource in simulating the behavior of real…
Scattering processes in high-energy physics are inherently quantum mechanical, yet are typically analyzed at the level of final states, where entanglement appears as a property of the outcome rather than a consequence of the underlying…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
Energy transfer through quantum coherences plays an essential role in diverse natural phenomena and technological applications, such as human vision, light-harvesting complexes, quantum heat engines, and quantum information and computing.…
Traditional computational methods for studying quantum many-body systems are "forward methods," which take quantum models, i.e., Hamiltonians, as input and produce ground states as output. However, such forward methods often limit one's…