相关论文: Non-rigid shell model and novel correlational effe…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

Effects of electron correlations on a two dimensional quantum spin Hall (QSH) system are studied. We examine possible phases of a generalized Hubbard model on a bilayer honeycomb lattice with a spin-orbit coupling and short range…

Understanding electron and ion heating phenomenon in capacitively coupled radio-frequency plasma discharges is vital for many plasma processing applications. In this article, using particle-in-cell simulation technique we investigate the…

Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…

Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…

An alternative approach to density functional theory based on self-consistent field theory for ring polymers is applied to neutral atoms hydrogen to neon in their ground states. The spontaneous emergence of atomic shell structure and…

We propose a Hamiltonian for a nonrelativistic spin 1/2 \QTR{it}{free} particle (e.g. an electron) and find that it contains information of its internal degrees of freedom in the rest coordinate system. We comment on the dynamical symmetry…

It is widely admitted that the helical conformation of certain chiral molecules may induce a sizable spin selectivity observed in experiments. Spin selectivity arises as a result of the interplay between a helicity-induced spin-orbit…

We show that electrons undergoing a two-particle collision in a crystal experience a coordinate shift that depends on their single-particle Bloch wave functions, and derive a gauge-invariant expression for such shift, valid for arbitrary…

Due to the fundamental position of spin-orbit coupled ultracold atoms in the simulation of topological insulators, the gain/loss effects on these systems should be evaluated when considering the measurement or the coupling to the…

Quantum dynamics of a collection of atoms subjected to phase modulation has been carefully revisited. We present an exact analysis of the evolution of a two-level system (represented by a spinor) under the action of a time-dependent matrix…

The quantum states of a system of particles in a finite spatial domain in general consist of a set of discrete energy eigenvalues; these are usually grouped into bunches of degenerate or close-lying levels, called shells. In fermionic…

Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, strong interactions with greatly improved links to Quantum Chromodynamics (QCD), the advent of high performance computing, and…

A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…

We present a nonequilibrium steady-state implementation of the two-particle self-consistent method. This approach respects the Mermin-Wagner theorem and incorporates non-local spatial fluctuations through self-consistent static vertices.…

We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions…

In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…

The spectral and statistical properties of nuclei $^{46}$V and $^{48}$Cr are studied in the framework of nuclear shell model. A microscopical effective Hamiltonian derived from the CD-Bonn \textit{NN} potential is employed. The calculations…

We investigate how thin structures change their shape in response to non-mechanical stimuli that can be interpreted as variations in the structure's natural curvature. Starting from the theory of non-Euclidean plates and shells, we derive…

Spherical models of collisionless but quasi-relaxed stellar systems have long been studied as a natural framework for the description of globular clusters. Here we consider the construction of self-consistent models under the same physical…