相关论文: A diabatic state model for double proton transfer …
A free electron can form a bound state with an atomic center $A$ upon photo emission (radiative recombination). In the presence of a neighboring atom $B$, such a bound state can, under certain conditions, be also formed via resonant…
The adiabatic transport properties of U(1) invariant systems are determined by the dependence of the ground state energy on the twisted boundary condition. We examine a one-dimensional tight-binding model in the presence of a single defect…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…
As the simplest non-Fermi liquids, orthogonal metals have gapped single-particle excitations but show normal metallic behaviors in thermodynamic and transport quantities. Such an exotic metallic state could be realized in a Hubbard model…
Laser control of ultrafast double proton transfer is investigated for a two-dimensional model system describing stepwise and concerted transfer pathways. The pulse design has been done by employing optimal control theory in combination with…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
The Q-cycle mechanism plays an important role in the conversion of the redox energy into the energy of the proton electrochemical gradient across the biomembrane. The bifurcated electron transfer reaction, which is built into this…
Molecular hydrogen normally has only weak, quadrupole transitions between its rovibrational states, but in a static electric field it acquires a dipole moment and a set of allowed transitions. Here we use published ab initio calculations of…
The ground state properties and quantum phase transitions of sub-Ohmic spin-boson models are investigated using the multiple Davydov D2 Ansatz in conjunction with the variational principle. Three variants of the model are studied: (i) a…
We develop here a general formalism for multi-orbital Mott systems which can be used to understand dynamical and static spectral weight transfer. We find that the spectral weight transferred from the high energy scales is greatly increased…
Identifying the behavior of photoexcited carriers is one method for empirically boosting their transfer efficiencies in doped double quantum dots (DQDs) photocells. The photoexcited carriers transfer qualities were assessed in this study by…
We investigate a spin-boson model with two boson baths that are coupled to two perpendicular components of the spin by employing the density matrix renormalization group method with an optimized boson basis. It is revealed that in the deep…
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to…
We develop a scheme for deterministic generation of an entangled state between two atoms on different Rydberg states via a chirped adiabatic passage, which directly connects the initial ground and target entangled states and also does not…
The double neutron-proton differential transverse flowtaken from two reaction systems using different isotopes of the same element is studied at incident beam energies of 400 and 800 MeV/nucleon within the framework of an isospin- and…
High-fidelity and robust coherent population transfer is a major challenge in coherent quantum control. Different from the well known adiabatic condition, we present a rigorous adiabatic condition that is inspired by the idea of the…
We discuss the quasi-adiabatic approximations to the three-body wavefunction in breakup processes, clarifying the assumptions underlying the model. This suggests alternative approximation schemes. Using different theoretical three-body…
The mechanism of Mott transition in the Hubbard model on the square lattice is studied without explicit introduction of magnetic and superconducting correlations, using a variational Monte Carlo method. In the trial wave functions, we…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
A four states phase diagram for protein folding as a function of temperature and solvent quality is derived from an improved 2-d lattice model taking into account the temperature dependence of the hydrophobic effect. The phase diagram…