相关论文: Effective potentials for quasicrystals from ab-ini…

In a recent Letter we proposed a means to realize a quasicrystal with eight-fold symmetry by trapping particles in an optical potential created by four lasers. The quasicrystals obtained in this way, which are closely related to the…

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

We have obtained accurate ab initio quartet potentials for the diatomic metastable triplet helium + alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples…

A canonical formulation of effective equations describes quantum corrections by the back-reaction of moments on the dynamics of expectation values of a state. As a first step toward an extension to quantum-field theory, these methods are…

All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and…

Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…

Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…

We study Monte Carlo calculations of the effective potential for a scalar field theory using three techniques. One of these is a new method proposed and tested for the first time. In each case we extract the renormalised quantities of the…

We use a set of Stackel potentials to obtain a local approximation for an effective third integral in axisymmetric systems. We present a study on the feasibility and effectiveness of this approach. We have applied it to three trial…

We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…

The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…

Certain quasi-exactly solvable systems exhibit an energy reflection property that relates the energy levels of a potential or of a pair of potentials. We investigate two sister potentials and show the existence of this energy reflection…

Many-body techniques for the calculation of quasielastic nuclear matter response functions in the fully antisymmetrized random phase approximation on a Hartree-Fock basis are discussed in detail. The methods presented here allow for an…

We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…

The quasiparticle wavefunction of a many-electron system is traditionally defined as the eigenfunction of the quasiparticle eigenvalue equation involving the self-energy. In this article a new concept of a quasiparticle wavefunction is…

Dilute or semi-dilute solutions of non-intersecting self-avoiding walk (SAW) polymer chains are mapped onto a fluid of ``soft'' particles interacting via an effective pair potential between their centers of mass. This mapping is achieved by…

Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine…

Various methods for calculating the capacitance of unloaded rolling elements are compared to improve the electric characterization of rolling element bearings. Semi-analytical approximations and finite element simulations are applied and a…

Quantum Monte Carlo techniques are employed to study the properties of polarons in an ultracold Fermi gas, at $T= 0,$ and in the unitary regime using both a zero-range model and a square-well potential. For a fixed density, the potential…