相关论文: Many-Body Dispersion Interactions in Molecular Cry…

Highly customizable interfaces created by van der Waals stacked 2D materials provide an extremely flexible opportunity for engineering and effectively controlling material properties. The atomic-thin nature and strong scalability of…

We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…

Many-body theory is largely based on self-consistent equations that are constructed in terms of the physical quantity of interest itself, for example the density. Therefore, the calculation of important properties such as total energies or…

The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

We develop a framework to systematically investigate the influence of many-particle interference on the dynamics of generic $-$ possibly interacting $-$ bosonic systems. We consider mixtures of bosons which belong to several distinguishable…

Non-bonded interactions govern structure, stability, and function across a wide range of solid-state materials, yet their chemical origins are often difficult to resolve from total energies alone. Here we generalize absolutely localized…

We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…

Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…

We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…

The aim of this paper is twofold: the first is to formulate and validate a multi-scale discrete Boltzmann method (DBM) based on density functional kinetic theory for thermal multiphase flow systems, ranging from continuum to transition flow…

We use Langevin dynamics simulations to study dense 2d systems of particles with both size and energy polydispersity. We compare two types of bidisperse systems which differ in the correlation between particle size and interaction…

A particular difficulty in studying many-body interactions in a solid is the absence of an experimental technique that can directly probe their key characteristics. We show that 2D Fourier spectroscopy provides an efficient tool for the…

Ultrafast electron diffraction/microscopy technique enables us to investigate the nonequilibrium dynamics of crystal structures in the femtosecond-nanosecond time domain. However, the electron diffraction intensities are in general…

Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…

In the Letter [PRL 102, 085703 (2009)] Brambilla, et al. claimed to observe activated dynamics in colloidal hard spheres above the critical packing fraction of mode coupling theory (MCT). By performing microscopic MCT calculations, we show…

Multiple interactions of quarks and gluons in high-energy heavy-ion collisions may give rise to interesting phemomena of color charges propagating in high-density QCD matter. We study the dynamics of multi-parton systems produced in…

We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…

Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when applied to more than two atoms, these methods are still…

Unlike atoms, colloidal particles are not identical, but can only be synthesised within a finite size tolerance. Colloids are therefore polydisperse, i.e. mixtures of infinitely many components with sizes drawn from a continuous…