相关论文: Molecular dissociation in presence of catalysts: I…
We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that molecular dissociation is a form of quantum dynamical phase…
Through an appropriate election of the molecular orbital basis, we show analytically that the molecular dissociation occurring in a Heyrovsky reaction can be interpreted as a Quantum Dynamical Phase Transition, i.e., an analytical…
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…
We provide a new perspective on quantum dynamical phase transitions (DPTs) by explaining their origin in terms of caustics that form in the Fock space representation of the many-body state over time, using the fully connected transverse…
High values of deuterium compressibility under shock-wave compression, recently discovered in several experiments, are explained by an unusual dielectric-metal phase transition from a dense molecular gas into a liquid-metal atomic gas. This…
The breaking of a chemical bond is fundamental in most chemical reactions. To understand chemical processes in heterogeneous catalysis or on-surface polymerization the study of bond dissociation in molecules adsorbed on crystalline surfaces…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
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 demonstrate the existence of a dynamical quantum phase transition (DQPT) in a dissipative collective-spin model that exhibits the boundary time crystal (BTC) phase. We initialize the system in the ground state of the Hamiltonian in…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…
We investigate the dynamical quantum phase transition (DQPT) in the multi-band Bloch Hamiltonian of the one-dimensional periodic Kitaev model, focusing on quenches from a Bloch band. By analyzing the dynamical free energy and Pancharatnam…
A theoretical investigation of electron-D2 resonant collisions - via the low lying and the Rydberg states of D2- - is presented for vibrational excitation, dissociative electron attachment and dissociative excitation processes by using the…
The dynamical and topological properties of non-Hermitian systems have attracted great attention in recent years. In this work, we establish an intrinsic connection between two classes of intriguing phenomena -- topological phases and…
Dynamical quantum phase transitions occur when a dynamical free energy becomes non-analytic at critical \emph{times}. They have been shown to exist in, among other systems, topological insulators and superconductors. Additionally in both…
Despite considerable interest in layered transition metal dichalcogenides (TMDs), such as MX2 with M = (Mo, W) and X = (S, Se, Te), the physical origin of their topological nature is still poorly understood. In the conventional view of…
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…