相关论文: Electronic correlations in organometallic complexe…

Quantum simulations with ultra-cold atoms in optical lattices open up an exciting path towards understanding strongly interacting quantum systems. Atom gas microscopes are crucial for this as they offer single-site density resolution,…

A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…

Orthogonal Time Frequency Space (OTFS) modulation exploits the sparsity of Delay-Doppler domain channels, making it highly effective in high-mobility scenarios. Its accurate channel estimation supports integrated sensing and communication…

We discuss the occupation number correlations in an ultracold system of interacting fermionic atoms. For a system with a special energy-level distribution, viz. two multiply-degenerate levels, explicit expressions for the correlation…

The validity of the CES approximation is investigated by comparison with direct diagonalisation of a model vibronic Hamiltonian of $N$ identical monomers interacting electronically. Even for quite short aggregates (N\gtrsim 6) the CES…

The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

Accurately describing many-body effects in multi-orbital systems remains a major challenge in theoretical condensed matter physics. At present, there is a significant methodological gap between the numerical tools used in ab initio…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

For certain correlated electron-photon systems we construct the exact density-to-potential maps, which are the basic ingredients of a density-functional reformulation of coupled matter-photon problems. We do so for numerically exactly…

Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…

We develop a sensitivity function for the design of electron optics using an adjoint approach based on a form of reciprocity implicit in Hamilton's equations of motion. The sensitivity function, which is computed with a small number of…

Correlated structures are intimately connected to intriguing phenomena exhibited by a variety of disordered systems such as soft colloidal gels, bio-polymer networks and colloidal suspensions near a shear jamming transition. The universal…

Directional couplers are a fundamental building block in integrated photonics, particularly in quantum applications and optimization-based design where precision is critical. Accurate functionality is crucial to ensure reliable operation…

A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…

We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along…

Optomechanical systems combine extreme sensitivity and bandwidth in the control of mechanical motion, of interest for various applications. Integrated on a chip, actuated and detected all-optically by a single laser, they could disrupt…