Related papers: Combined cluster and atomic displacement expansion…
We present a newly developed scheme for atomic relaxations of magnetic supported clusters. Our approach is based on the full potential Korringa-Kohn-Rostoker Green's function method and the second moment tight-binding approximation for…
The pair cluster (dimer) is studied within the framework of the extended Hubbard model and the grand canonical ensemble. The elastic interatomic interactions and thermal vibrational energy of the atoms are taken into account. The total…
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…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction…
We show that numerical linked cluster expansions (NLCEs) based on sufficiently large building blocks allow one to obtain accurate low-temperature results for the thermodynamic properties of spin lattice models with continuous disorder…
Numerical linked-cluster expansions allow one to calculate finite-temperature properties of quantum lattice models directly in the thermodynamic limit through exact solutions of small clusters. However, full diagonalization is often the…
An extended atomistic spin model allowing for studies of the finite temperature magnetic properties of alloys is proposed. The model is obtained by extending the Heisenberg Hamiltonian via a parameterization from a first principles basis,…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
We demonstrate how exchange hardening can arise in a chemically-disordered solid solution from a first-principles statistical mechanics approach. A general mixed-basis chemical and magnetic cluster expansion has been developed, and applied…
The thermal and statistical properties of hadronic matter under some extreme conditions are investigated using an exactly solvable canonical ensemble model. A unified model describing both the fragmentation of nuclei and the thermal…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
We formulate a new method of performing high-temperature series expansions for the spin-half Heisenberg model or, more generally, for SU($n$) Heisenberg model with arbitrary $n$. The new method is a novel extension of the well-established…
A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-principles density functional theory methods. The cluster expansion method is used to extract effective…
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…
We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are…