相关论文: BondMatcher: H-Bond Stability Analysis in Molecula…

Hydrogen bond is often assumed to be a purely electrostatic interaction between a electron-deficient hydrogen atom and a region of high electron density. Here, for the first time, we directly image hydrogen bond in real space by…

The driven, dissipative Bose-Hubbard model (BHM) provides a generic description of collective phases of interacting photons in cavity arrays. In the limit of strong optical nonlinearities (hard-core limit), the BHM maps on the dissipative,…

Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…

The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…

We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…

Quantum droplets are a quantum analogue to classical fluid droplets in that they are self-bound and display liquid-like properties -- such as incompressibility and surface tension -- though their stability is the result of quantum…

The density of a protein molecule is a key property within a variety of experimental techniques. We present a computational method for determining protein mass density that explicitly incorporates hydration effects. Our approach uses…

The $D$-dimensional harmonic system (i.e., a particle moving under the action of a quadratic potential) is, together with the hydrogenic system, the main prototype of the physics of multidimensional quantum systems. In this work we…

Although well-researched as a prototype Hamiltonian for strongly interacting quantum systems, the Bose-Hubbard model has not so far been explored as a fluid system with waterlike anomalies. In this work we show that this model supports, in…

We study quench dynamics and equilibration in one-dimensional quantum hydrodynamics, which provides effective descriptions of the density and velocity fields in gapless quantum gases. We show that the information content of the large time…

It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…

The entanglement entropy of the ground state of a quantum lattice model with local interactions usually satisfies an area law. However, in 1D systems some violations may appear in inhomogeneous systems or in random systems. In our…

We investigate stability conditions related to the existence of solutions of the Hull-Strominger system with prescribed balanced class. We build on recent work by the authors, where the Hull-Strominger system is recasted using non-Hermitian…

Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In…

Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…

Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…

We study the steady state of two coupled two-level atoms interacting with a non-equilibrium environment that consists of two heat baths at different temperatures. Specifically, we analyze four cases with respect to the configuration about…

The recent discoveries of many metal superhydrides provide a new route to room-temperature superconductors. However, their stability and structure trends and the large chemical driving force needed to dissociate H2 molecules and form H…

While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…

In liquid pnictogens, quasi-stable structures can be formed near melting temperature. The nature of their stability does not have the unified point of view. In the present work, the task of determining the degree of atomic bonding in these…