相关论文: TDOS Quantum Mechanical visual analysis for single…

We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…

Tunnel-coupled pairs of optically active quantum dots - quantum dot molecules (QDMs) - offer the possibility to combine excellent optical properties such as strong light-matter coupling with two-spin singlet-triplet ($S-T_0$) qubits having…

Laterally coupled quantum dot molecules are studied using exact diagonalization techniques. We examine the two-electron singlet-triplet energy difference as a function of magnetic field strength and investigate the magnetization and vortex…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

Precision measurements of molecules offer an unparalleled paradigm to probe physics beyond the Standard Model. The rich internal structure within these molecules makes them exquisite sensors for detecting fundamental symmetry violations,…

The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…

Doping a self-assembled InGaAs/GaAs quantum dot (QD) with a single Mn atom, a magnetic acceptor impurity, provides a quantum system with discrete energy levels and original spin-dependent optical selection rules, which thus has large…

We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and…

We study a two-electron quantum dot molecule in a magnetic field by the direct diagonalization of the Hamiltonian matrix. The ground states of the molecule with the total spin S=0 and S=1 provide a possible realization for a qubit of a…

Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T=3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to…

We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron…

In recent years, single molecule force techniques have opened a new avenue to decipher the folding landscapes of biopolymers by allowing us to watch and manipulate the dynamics of individual proteins and nucleic acids. In single molecule…

Ionization and excitation of water molecules in intense laser pulses is studied theoretically by solving the three-dimensional time-dependent electronic Schr\"odinger equation within the single-active-electron approximation. The possibility…

Varying the quantum-well width in an HgTe/CdTe heterostructure allows to realize normal and inverted semiconducting band structures, making it a prototypical system to study two-dimensional (2D) topological-insulator behavior. We have…

Achieving dynamic manipulation and control of single molecules at high spatio-temporal resolution is pivotal for advancing atomic-scale computing and nanorobotics. However, this endeavour is critically challenged by complex nature of atomic…

The main objective of a statistical mechanical calculation is drawing the phase diagram of a many-body system. In this respect, discrete systems offer the clear advantage over continuum systems of an easier enumeration of microstates,…

We theoretically investigate a single fluorescent molecule as a hybrid quantum optical device, in which multiple external laser sources exert control of the vibronic states. In the high-saturation regime, a coherent interaction is…

The understanding of particle entanglement is an important goal in the studies of correlated quantum matter. The widely-used method of scanning tunneling spectroscopy -- which measures the local density of states (LDOS) of a many-body…

Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…