相关论文: Unravelling the influence of quantum proton deloca…
The extremely low temperatures have limited the availability and accuracy of experimental thermophysical property measurements for cryogens, particularly transport properties. Traditional scaling techniques such as corresponding states…
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
It is shown that energy transfer in a homogeneous fully connected quantum network is assisted by a decohering interaction with environmental spins. Analytic expressions for the transfer probabilities are obtained for the zero temperature…
Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Dimensionless ratios characterizing many-body systems are a powerful tool to reveal the main universal quantities involved. The recently-introduced localisation parameter allow to study the occurrence of crystal, clusterisation, and quantum…
We present the results of the modeling of proton translocation in finite H-bonded chains in the framework of two-stage proton transport model. We explore the influence of reorientation motion of protons, as well as the effect of electric…
The entanglement entropy and quantum fidelity in a hard-core-boson model with nearest- and next-nearest-neighbor interactions are studied numerically. By using exact diagonalization and the density matrix renormalization group, the effects…
With progress towards more compact quantum computing architectures, fundamental questions regarding the entanglement of indistinguishable particles need to be addressed. In a solid state device, this quest is naturally connected to the…
Nuclear deformation effects are theoretically investigated in terms of deformation corrections of the electronic binding and transition energies, $g$ factor, and hyperfine splitting constant. By solving the Dirac equation twice, with the…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
We present a probabilistic approach to water-water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a hydrophobic particle and hydrophobe…
According to the Heisenberg uncertainty principle of quantum mechanics, particles which are localized in space by a bounding potential must have a finite distribution of momenta. This leads, even in the lowest-possible energy state, to…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
Building on an earlier proposal for the production of polarization-entangled microwaves by means of intraband transitions in a pair of quantum dots, we show how this device can be used to transfer an unknown single-qubit state from…
We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local field effects. Quantum dynamics of the nuclei is taken into…
Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in hydrogen is subject to a…