Related papers: Efficient determination of alloy ground-state stru…

Active learning is a valuable tool for efficiently exploring complex spaces, finding a variety of uses in materials science. However, the determination of convex hulls for phase diagrams does not neatly fit into traditional active learning…

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…

Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…

We propose a scalable approach to building cluster states of matter qubits using coherent states of light. Recent work on the subject relies on the use of single photonic qubits in the measurement process. These schemes can be made robust…

Cluster expansions for the exponential of local operators are constructed using tensor networks. In contrast to other approaches, the cluster expansion does not break any spatial or internal symmetries and exhibits a very favourable…

Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…

In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…

We study the structure of colloidal fluids with reference to colloid-polymer mixtures. We compare the one component description of the Asakura-Oosawa (AO) idealisation of colloid-polymer mixtures with the full two-component model. We also…

Compositionally complex alloys hold the promise of simultaneously attaining superior combinations of properties, such as corrosion resistance, light-weighting, and strength. Achieving this goal is a challenge due in part to a large number…

Within the framework of imaginary-time evolution for matrix product states, we introduce a cluster version of the infinite time-evolving block decimation algorithm for simulating quantum many-body systems, addressing the computational…

To treat effects of electron correlations in geometrically frustrated pyrochlore and checkerboard lattices, an extended single-orbital Hubbard model with nearest neighbor hopping $\sim t$ and Coulomb repulsion $\sim V$ is applied. Infinite…

We develop strong-coupling series expansion methods to study two-particle spectra of quantum lattice models. At the heart of the method lies the calculation of an effective Hamiltonian in the two-particle subspace. We explicitly consider an…

In this article, we present new results of high-order coupled cluster method (CCM) calculations, based on a N\'eel model state with spins aligned in the $z$-direction, for both the ground- and excited-state properties of the spin-half {\it…

Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…

We extend our previously developed method, "structure integration", to evaluate free energy directly for magnetic large systems on given lattice. The present method express the density of states(DOS) as the parameters independent of system…

Using the atomistic tight-binding method in combination with symmetry analysis and extended effective mass theory we derive a phenomenological model for the fine structure of the ground electron and hole states in $[111]$-grown PbX, X=S,Se…

Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by planted-solution techniques from combinatorial optimization,…

We introduce a numerical linked cluster expansion for square-lattice models whose building block is an L-shape cluster. For the spin-1/2 models studied in this work, we find that this expansion exhibits a similar or better convergence of…

We explore the structure of the ground state of $^{20}$Ne by investigating various density profiles. Four candidates for the ground state configurations, (a) $j$-$j$ coupling and (b) SU(3) shell model and (c) $5\alpha$ and (d) $^{16}{\rm…

A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…