相关论文: Efficient determination of alloy ground-state stru…
We present a systematic ab initio study of clustering in hot dilute nuclear matter using nuclear lattice effective field theory with an SU(4)-symmetric interaction. We introduce a method called light-cluster distillation to determine the…
We formulate a general setting for the cluster expansion method and we discuss sufficient criteria for its convergence. We apply the results to systems of classical and quantum particles with stable interactions.
A method is presented for the calculation of all exact ground states of diluted antiferromagnets and random field systems in an arbitrary range of fields. It works by calculating all jump-fields B,\Delta where the system changes it's ground…
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic…
To test a multicluster approach for halo nuclei, we give a unified description for the ground states of $^6$He and $^8$He in a model comprising an $\alpha$ cluster and single-neutron clusters. The intercluster wave function is taken a…
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are integers and k + l + m = 4 are investigated. These clusters are generated and studied by performing a two-stage density functional theory (DFT)…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
We examine emergent properties of 2D supramolecular networks, using enumeration of configurations formed by interacting dominoes on square lattices as a simple model system. Possible ground states are identified using a convex hull…
We construct a class of exact ground states of three-dimensional periodic Anderson models (PAMs) -- including the conventional PAM -- on regular Bravais lattices at and above 3/4 filling, and discuss their physical properties. In general,…
Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect…
The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…
The structural and electronic properties of the clathrate compounds Ba$_{8}$Al$_{x}$Si$_{46-x}$ and Sr$_{8}$Al$_{x}$Si$_{46-x}$ are studied from first principles, considering an Al content $x$ between 6 and 16. Due to the large number of…
Grid visualizations are widely used in many applications to visually explain a set of data and their proximity relationships. However, existing layout methods face difficulties when dealing with the inherent cluster structures within the…
We study the entanglement properties of the ground state in Kitaev's model. This is a two-dimensional spin system with a torus topology and nontrivial four-body interactions between its spins. For a generic partition $(A,B)$ of the lattice…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…