Related papers: Combined cluster and atomic displacement expansion…
Based on thermodynamics, we study the galactic clustering of an expanding Universe by considering the logarithmic and volume (quantum) corrections to Newton's law along with the repulsive effect of a harmonic force induced by the…
The Atomic Cluster Expansion (ACE) (Drautz, Phys. Rev. B 99, 2019) has been widely applied in high energy physics, quantum mechanics and atomistic modeling to construct many-body interaction models respecting physical symmetries.…
The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to…
A model for studying atomtronic devices and circuits based on finite temperature Bose-condensed gases is presented. The approach involves numerically solving equations of motion for atomic populations and coherences, derived using the…
We investigate nuclear matter on a cubic lattice. An exact thermal formalism is applied to nucleons with a Hamiltonian that accommodates on-site and next-neighbor parts of the central, spin- and isospin-exchange interactions. We describe…
Imperfections in correlated materials can alter their ground state as well as finite-temperature properties in significant ways. Here, we develop a method based on numerical linked-cluster expansions for calculating exact finite-temperature…
Recently, the spectral expansion of finite temperature two-point functions in integrable quantum field theories was constructed using a finite volume regularization technique and the application of multidimensional residues. In the present…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
At zero temperature coupled cluster theory is widely used to predict total energies, ground state expectation values and even excited states for molecules and extended systems. Generalizations to finite temperature exist, however, they are…
We develop a novel cluster expansion for finite-spin lattice systems subject to multi-body quantum -- and, in particular, classical -- interactions. Our approach is based on the use of ``decoupling parameters", advocated by Park [34], which…
We consider a system of classical particles confined in a box $\Lambda\subset\mathbb{R}^d$ with zero boundary conditions interacting via a stable and regular pair potential. Based on the validity of the cluster expansion for the canonical…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
Measurements of the density dependence of the free symmetry energy in low density clustered matter have been extended using the NIMROD multi-detector at Texas A&M University. Thermal coalescence models were employed to extract densities,…
We employ the numerical linked-cluster expansion to study finite-temperature properties of the uniform cubic lattice Hubbard model in the thermodynamic limit for a wide range of interaction strengths and densities. We carry out the…
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…
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…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…