相关论文: A quantitative and a qualitative study of the reso…

The double proton transfer (DPT) reaction in hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES) is developed to run extensive (more…

We employ Molecular Dynamics (MD) and Time-Dependent Density Functional Theory (TDDFT) to explore the fluorescence of Hydrogen-bonded dimer and trimer structures of Cyclic FF (Phe- Phe) molecules. We show that in some of these…

A solution of the two-dimensional Schr\"odinger equation with Pauli-Fierz Hamiltonian and trigonometric double-well potential is obtained within the framework of the first-order of adiabatic approximation. The case of vibrational strong…

Four diabatic states are used to construct a simple model for double proton transfer in hydrogen bonded complexes. Key parameters in the model are the proton donor-acceptor separation R and the ratio, D_1/D_2, between the proton affinity of…

We investigate the charge transfer characteristics of one and two excess charges in a DNA base-pair dimer using a model Hamiltonian approach. The electron part comprises diagonal and off-diagonal Coulomb matrix elements such a correlated…

An effective Hamiltonian which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated. A remarkably simple correlation between the motion of the $TLS$-atom and an angular-momentum…

We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order…

We expand the definition of our recently proposed proton conduction mechanism, the packed-acid mechanism, which occurs under conditions of concentrated proton donors. The original definition stated that acid-acid interactions, which help…

Employing the multiple Davydov D$_2$ Ansatz with the time-dependent variational principle, we have investigated photon-assisted Landau-Zener (LZ) transitions and qubit manipulation in a hybrid quantum electrodynamics device. Modelled as a…

Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed time-resolved disruptive probing on pure water…

We investigate multiple photon-assisted Landau-Zener (LZ) transitions in a hybrid circuit quantum electrodynamics device in which each of two interacting transmission-line resonators is coupled to a qubit, and the qubits are driven by…

Under cold compression, hydrogen bonding was considered to dominate intermolecular interaction during the ionization of ammonia. Here, we provide experimental and theoretical evidence of intermolecular HH coupling in dense ammonia. Ab…

A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…

An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…

We study the two-dimensional Kondo lattice model with an additional Heisenberg exchange between localized spins. In a first step we use mean-field theory with two order parameters. The first order parameter is a complex pairing amplitude…

We propose a multi-band Fermi-Bose Hubbard model with on-site fermion-boson conversion and general filling factor in three dimensions. Such a Hamiltonian models an atomic Fermi gas trapped in a lattice potential and subject to a Feshbach…

The protonic conductivity in the hydrogen bonded chains is investigated theoretically in the framework of the two-stage transport model. The strong interactions with optical phonon stretching mode are considered. We obtain the transition…

Motivated by the experiments on the organic compound $(Per)_{2}[Pt(mnt)_{2}]$, we study the ground state of the one-dimensional Kondo lattice model at quarter filling with the density matrix renormalization group method. We show a coupled…

The two-dimensional Su-Schrieffer-Heeger model of electrons coupled to quantum phonons is investigated using Langevin dynamics within the framework of auxiliary-field quantum Monte Carlo. Based on an explicit determination of the density of…

There continues to be enormous interest in the BCS to BEC transition as there still is no exact theory. We recently reported a revealing reinterpretation of the condensed phase Boson-Fermion Model (BFM) by comparing it to a cold atom…