Related papers: Second Quantization Approach to Many-Body Dispersi…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales…
At the quantum many-body level, atom-light interfaces generally remain challenging to solve for or understand in a non-perturbative fashion. Here, we consider a waveguide quantum electrodynamics model, where two-level atoms interact with…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…
Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must also be accurately included in machine-learned force fields.…
Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most…
Quantum systems of indistinguishable particles are commonly described using the formalism of second quantisation, which relies on the assumption that any admissible quantum state must be either symmetric or anti-symmetric under particle…
Quantum many-body simulation provides a straightforward way to understand fundamental physics and connect with quantum information applications. However, suffering from exponentially growing Hilbert space size, characterization in terms of…
The connection between many-body theory (MBPT)--in perturbative and non-perturbative form--and quantum-electrodynamics (QED) is reviewed for systems of two fermions in an external field. The treatment is mainly based upon the recently…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules, as well as polarization and dispersion…
Polymorphs in molecular crystals are often very close in energy, yet they may possess markedly different physical and chemical properties. The understanding and prediction of polymorphism is of paramount importance for a variety of…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
Many-body localization (MBL) appears to be a robust example of ergodicity breaking in many-body interacting systems. Here, we review different aspects of MBL, concentrating on various ways the disorder may be introduced into the system…
Despite its ubiquity, the quantum many-body properties of dispersion remain poorly understood. Here, we investigate the entanglement distribution in assemblies of quantum Drude oscillators, minimal models for dispersion-bound systems. We…
In this study, we utilize the many-body expansion (MBE) framework to decompose electronic structures into fragments by incrementing the virtual orbitals. Our work aims to accurately solve the ground and excited state energies of each…
We present an introductory review of nonergodic dynamics in interacting many-body quantum systems, focusing on the phenomenon of many-body localization (MBL). We describe aspects of MBL and summarize the evidence for a crossover from the…
Many-body localization (MBL) describes a quantum phase where an isolated interacting system subject to sufficient disorder displays non-ergodic behavior, evading thermal equilibrium that occurs under its own dynamics. Previously, the…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…