Related papers: Modeling Nuclear Quantum Effects on Long Range Ele…
The presence of non-local and long-range interactions in quantum systems induces several peculiar features in their equilibrium and out-of-equilibrium behavior. In current experimental platforms control parameters such as interaction range,…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We investigate several aspects of the thermodynamic geometry for a quantum fluid with square-well interactions using a third-order perturbation theory framework based on the path-integral-necklace analogy. A comparison is made between the…
A quantum fluid dynamic control formulation is presented for optimally manipulating atomic and molecular systems. In quantum fluid dynamic the control quantum system is expressed in terms of the probability density and the quantum current.…
We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…
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…
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride…
A Path Integral Monte Carlo method is used to investigate the thermodynamics of nuclear like systems. Systems composed of bosons or fermions interracting via a Lennard-Jones potential with periodic boundary conditions were simulated and the…
Identifying universal properties of non-equilibrium quantum states is a major challenge in modern physics. A fascinating prediction is that classical hydrodynamics emerges universally in the evolution of any interacting quantum system.…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
Five-moment approximation in hydrodynamics includes not only continuity equation and momentum balance equation, but also energy equation. Set of hydrodynamic equations is presented for system of non-relativistic quantum particles with…
Light nuclei at room temperature and below exhibit a kinetic energy which significantly deviates from the predictions of classical statistical mechanics. This quantum kinetic energy is responsible for a wide variety of isotope effects of…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
The hydrodynamic representation of quantum mechanics describes virtual flow as if a quantum system were fluid in motion. This formulation illustrates pointlike vortices when the phase of a wavefunction becomes nonintegrable at nodal points.…
We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Quantum interference takes center stage in the realm of quantum particles, playing a crucial role in revealing their wave-like nature and probabilistic behavior. It relies on the concept of superposition, where the probability amplitudes of…
Long-range interactions play a key role in several phenomena of quantum physics and chemistry. To study these phenomena, analog quantum simulators provide an appealing alternative to classical numerical methods. Gate-defined quantum dots…
The hydrodynamic formulation of quantum mechanics is used to elucidate the mechanism for decoherence, the suppression of interference effects in a system evolving from an initial coherent superposition. Analysis of time-dependent trajectory…