相关论文: BondMatcher: H-Bond Stability Analysis in Molecula…
We illustrate the description of correlated subsystems by studying the simple two-body Hydrogen atom. We study the entanglement of the electron and proton coordinates in the exact analytical solution. This entanglement, which we quantify in…
This work studies a stabilization technique for first-order hyperbolic differential equations used in DNA transcription modeling. Specifically we use the Lighthill-Whitham-Richards Model with a nonlinear Greenshield's velocity proposed in…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
We develop a purely hydrodynamic formalism to describe collisional, anisotropic instabilities in a relativistic plasma, that are usually described with kinetic theory tools. Our main motivation is the fact that coarse-grained models of high…
In this paper we analyze the stability of equilibrium manifolds of hyperbolic shallow water moment equations. Shallow water moment equations describe shallow flows for complex velocity profiles which vary in vertical direction and the…
The Bose-Hubbard model (BHM) has been widely explored to develop a profound understanding of the strongly correlated behavior of interacting bosons. Quantum simulators not only allow the exploration of the BHM but also extend it to models…
Lattice Parameter is an important material feature in High Entropy Alloy (HEA) Design. Vegards Law is typically used to estimate lattice parameters but is often inaccurate for metal alloys due to an inability to account for charge transfer…
When cold atoms are trapped in a square or cubic optical lattice, it should be possible to pump the atoms into excited $p-$level orbitals within each well. Following earlier work, we explore the metastable equilibrium that can be…
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere…
Chemistry plays an important role in the interstellar medium (ISM), regulating heating and cooling of the gas, and determining abundances of molecular species that trace gas properties in observations. Although solving the time-dependent…
Within the Bose-Hubbard model, we theoretically determine the stationary states of two distinguishable atoms in a one-dimensional optical lattice and compare with the case of two identical bosons. A heterodimer has odd-parity dissociated…
The thermodynamic binding networks (TBN) model is a tool for studying engineered molecular systems. The TBN model allows one to reason about their behavior through a simplified abstraction that ignores details about molecular composition,…
Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…
Generalized hydrodynamics (GHD) is a recent theoretical approach that is becoming a go-to tool for characterizing out-of-equilibrium phenomena in integrable and near-integrable quantum many-body systems. Here, we benchmark its performance…
Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…