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

The full one-loop supersymmetric effective potential for the Wess-Zumino model is calculated using superfield techniques. This includes the K\"ahler potential and the auxiliary field potential, of which the former was originally computed in…

For a three dimensional system we answer two questions, how simple a particle system might be to show the quasicrystal order and, what system features are the most important for quasicrystal formation? One-component system of particles with…

Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…

We apply the effective potential analytic continuation (EPAC) method to the calculation of real time quantum correlation functions involving operators nonlinear in the position operator $\hat{q}$. For a harmonic system the EPAC method…

We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…

We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…

We introduce an approach to computing the free energy of quasicrystals, which we use to calculate phase diagrams for systems of two-dimensional patchy particles with five regularly arranged patches that have previously been shown to form…

We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…

We present an effective potential that allows quantum thermal expectation values of a position-dependent observable to be estimated as a classical ensemble average of the corresponding function. We follow the approach of Feynman and Hibbs,…

Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…

We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…

In the last years, chiral effective field theory has been successfully developed for and applied to systems with few nucleons. Here, I present a new approach for ab initio calculations of nuclei that combines these precise and systematic…

A recently introduced effective quantum potential theory is studied in a low momentum region of phase space. This low momentum approximation is used to show that the new effective quantum potential induces a space-dependent mass and a…

In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…

Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio…

We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

Using supersymmetric quantum mechanics we develop a new method for constructing quasi-exactly solvable (QES) potentials with two known eigenstates. This method is extended for constructing conditionally-exactly solvable potentials (CES).…

Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…