Related papers: Resolving the notorious case of conical intersecti…
We present a framework for simulating relaxation dynamics through a conical intersection of an open quantum system that combines methods to approximate the motion of degrees of freedom with disparate time and energy scales. In the vicinity…
The past decade has witnessed tremendous progress in the theoretical and computational tools that produce our understanding of nuclei. A number of microscopic calculations of nuclear electroweak structure and reactions have successfully…
Quantum states are represented by positive semidefinite Hermitian operators with unit trace, known as density matrices. An important subset of quantum states is that of separable states, the complement of which is the subset of…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
Classical physics is often a good approximation for quantum systems composed of many interacting particles, although wavepacket dispersion and scattering processes continuously induce delocalization and entanglement. According to…
Characterizing and localizing electronic energy degeneracies is important for describ-ing and controlling electronic energy flow in molecules. We show, using topological phase considerations that the Renner effect in polyatomic molecules…
Manifestations of quantum coherence in the electronic conductance through nearly closed quantum dots in the Coulomb blockade regime are addressed. We show that quantum coherent tunneling processes explain some puzzling statistical features…
We review and summarize recent theoretical and experimental work on electron spin dynamics in quantum dots and related nanostructures due to hyperfine interaction with surrounding nuclear spins. This topic is of particular interest with…
Intense light with frequencies above typical atomic or molecular ionization potentials as provided by free-electron lasers couples many photons into extended targets such as clusters and biomolecules. This implies, in contrast to…
The coherent dynamics of bubble clusters in liquid are of fundamental and industrial importance and are elusive due to the complex interactions of disordered bubble oscillations. Here we introduce and demonstrate unsupervised learning of…
Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…
The loss of information about the relative phase between two quantum states, known as decoherence, strongly limits resolution in electron paramagnetic spectroscopy and hampers the use of molecules for quantum information processing. At low…
Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a…
The quantum mechanics formalism introduced new revolutionary concepts challenging our everyday perceptions. Arguably, quantum entanglement, which explains correlations that cannot be reproduced classically, is the most notable of them.…
Conical intersections between electronic states often dictate the chemistry of photoexcited molecules. Recently developed sources of ultrashort extreme ultraviolet (XUV) pulses tuned to element-specific transitions in molecules allow for…
Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab…
The correlated behavior of electrons determines the structure and optical properties of molecules, semiconductor and other systems. Valuable information on these correlations is provided by measuring the response to femtosecond laser…
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…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
Quantum coherence between electronic states of a photoionized molecule and the resulting process of ultrafast electron-hole migration have been put forward as a possible quantum mechanism of charge-directed reactivity governing the…