Related papers: Multichannel quantum-defect theory for anisotropic…
We study different notions of quantum correlations in multipartite systems of distinguishable and indistinguishable particles. Based on the definition of quantum coherence for a single particle, we consider two possible extensions of this…
We introduce a novel approach that exploits the intersection of quantum computing, machine learning and reduced density matrix functional theory to leverage the potential of quantum computing to improve simulations of interacting quantum…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
Quantum theory is applicable, in principle, to both the microscopic and macroscopic realms. It is therefore worthwhile to investigate whether it is possible to evolve a quantum-compatible view of the properties and states of macroscopic…
Conventional weak-coupling Rayleigh-Schr\"odinger perturbation theory suffers from problems that arise from resonant coupling of successive orders in the perturbation series. Multiple-scale analysis, a powerful and sophisticated…
Modelling the electrical response of multi-level quantum systems at finite frequency has been typically performed in the context of two incomplete paradigms: (i) input-output theory, which is valid at any frequency but neglects dynamic…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
The characterization of quantum correlations is crucial to the development of new quantum technologies and to understand how dramatically quantum theory departs from classical physics. Here we systematically study single- and multiparticle…
We give a causal inference scheme using quantum observations alone for a case with both temporal and spatial correlations: a bipartite quantum system with measurements at two times. The protocol determines compatibility with 5 causal…
A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Quantum Optimal Control Theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in Hilbert space. This theory must be…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
Long-range effective methods are ubiquitous in physics and in quantum theory, in particular. Furthermore, the reliability of such methods is higher when the nature of short-ranged interactions need not be modeled explicitly. This may be…
In this paper, a functional model of interactions in quantum theory (QT) is proposed. A functional model describes the dynamic evolution of a physical system in terms of process steps and intermediate states. That is, it describes how…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
We study the proton-hydrogen collision in the energy range from 0 to 5 K where the hyperfine structure of the hydrogen atom is important. The proper multichannel treatment of the hyperfine structure is found to be crucial at cold…