相关论文: A diabatic state model for double proton transfer …
Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
According to the multiple point principle, Nature adjusts coupling parameters so that many vacuum states exist and each has approximately zero vacuum energy density. We apply this principle to the general two-Higgs doublet extension of the…
Long-distance transfer of quantum states is an indispensable part of large-scale quantum information processing. We propose a novel scheme for the transfer of two-electron entangled states, from one edge of a quantum dot array to the other…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
A Hubbard-like model with SU(4) symmetry for electrons with two-fold orbital degeneracy is studied extensively. Exact solution in one dimension is derived by means of Bethe ansatz, where the sites are supposed to be occupied by at most two…
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
Three-body recombination processes are treated numerically for a system of three identical bosons. The two-body model potentials utilized support many bound states, a major leap in complexity that produces an intricate structure of sharp…
The equilibrium states of one-dimensional proton conductors in the systems with hydrogen bonds are investigated. Our extended hard-core boson lattice model includes short-range interactions between hydrogen ions, their transfer along the…
The determination of phase behavior and, in particular, the nature of phase transitions in two-dimensional systems is often clouded by finite size effects and by access to the appropriate thermodynamic regime. We address these issues using…
Two-electron states bound to donors in silicon are important for both two qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multi-electron exchange and…
Donors in silicon, conceptually described as hydrogen atom analogues in a semiconductor environment, have become a key ingredient of many "More-than-Moore" proposals such as quantum information processing [1-5] and single-dopant electronics…
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit coupling. The procedure is applied to a…
We study the ultrafast dynamic process in photoexcited systems and find that the Franck-Condon or Landau-Zener tunneling between the photoexcited state and the ground state is abruptly blocked with increasing the state coupling from…
Probabilities for two-neutron transfer reactions, $P_{\rm 2n}$, are often discussed in comparison with the square of the corresponding probabilities for one-neutron transfer process, $(P_{\rm 1n})^2$, implicitly assuming that $(P_{\rm…
An adiabatic state preparation technique, called the adiabatic spiral, is proposed for the Heisenberg model. This technique is suitable for implementation on a number of quantum simulation platforms such as Rydberg atoms, trapped ions, or…
Positions of protons in DNA hydrogen bonds are fundamental for the fidelity of the replication process. Because the hydrogen bond is partially covalent the electronic structure of DNA plays an important role in the replication process.…
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for…
In this work the systematic theory of discharge structure is built for highly electronegative plasma, by means of self-consistent fluid model simulation that is based on the finite element method. The highly electronegative plasma is…
Resonant dissipation-enabled adiabatic quantum state transfer processes between the polarization degrees of freedom of a single photon wave packet and quantum emitters are discussed. These investigations generalize previous work [N.…