Related papers: Convergence of Body-Orders in Linear Atomic Cluste…
Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic…
Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand its structure and how to rationalise its metastability as an…
We investigate the structure of quantum correlations in an expanding Bose Einstein Condensate (BEC) through the analogue gravity framework. We consider both a 3+1 isotropically expanding BEC as well as the experimentally relevant case of an…
We propose a general framework for solving inverse self-assembly problems, i.e. designing interactions between elementary units such that they assemble spontaneously into a predetermined structure. Our approach uses patchy particles as…
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…
High-order bases provide major advantages over linear ones in terms of efficiency, as they provide (for the same physical model) higher accuracy for the same running time, and reliability, as they are less affected by locking artifacts and…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
We develop an effective field theory (EFT) for deformed odd-mass nuclei. These are described as an axially symmetric core to which a nucleon is coupled. In the coordinate system fixed to the core the nucleon is subject to an axially…
The multiscale entanglement renormalization ansatz describes quantum many-body states by a hierarchical entanglement structure organized by length scale. Numerically, it has been demonstrated to capture critical lattice models and the data…
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
We investigate the principles of quantum field theory using a stiff de Sitter space. We demonstrate that a non-unitary Lagrangian on a Euclidean AdS geometry can produce the perturbative expansion of late-time correlation functions to all…
Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to…
Atomic Bose-Einstein condensates (BECs) can be viewed as macroscopic objects where atoms form correlated atom clusters to all orders. Therefore, the presence of a BEC makes the direct use of the cluster-expansion approach --- lucrative e.g.…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…
We have attempted to find the global minima of clusters containing between 20 and 80 atoms bound by the Morse potential as a function of the range of the interatomic force. The effect of decreasing the range is to destabilize strained…
We extend coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of…
We introduce a compact cluster expansion method, constructed over Jacobi and Legendre polynomials, to generate highly accurate and flexible machine-learning force fields. The constituent many-body contributions are separated, interpretable…