Related papers: Benchmark for Ab Initio Prediction of Magnetic Str…
The preferred spin orientation of a magnetic ion can be predicted on the basis of density functional theory (DFT) calculations including electron correlation and spin-orbit coupling (SOC). However, most chemists and physicists are unaware…
Machine learning potentials (MLPs) have significantly advanced global crystal structure prediction by enabling efficient and accurate property evaluations. In this study, global structure searches are performed for 11 bismuth-based binary…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
Machine learning potentials (MLPs) have become indispensable for conducting accurate large-scale atomistic simulations and for the efficient prediction of crystal structures. Polynomial MLPs, defined by polynomial rotational invariants,…
The shell-model-like approach (SLAP) based on cranking covariant density functional theory (CDFT) with a separable pairing force is developed. The developed cranking CDFT-SLAP with separable pairing force is applied to investigate the…
We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT…
Expansions through the 24th order at high-temperature and up to 11th order at low-temperature are derived for the main observables of the Blume-Capel model on bipartite lattices (sq, sc and bcc) in 2d and 3d with various values of the spin…
We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Brain-inspired computing architectures attempt to emulate the computations performed in the neurons and the synapses in human brain. Memristors with continuously tunable resistances are ideal building blocks for artificial synapses. Through…
In this paper a composed A+B magnetic system, with spins J_A=2 and J_B=3/2, is considered within the mean-field approximation, in the framework of Tsallis nonextensive statistics. Our motivation is twofold: (1) to approach the existing…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
We have considered clusters of like spin in the Q-Potts model, the spin Potts clusters. Using Monte Carlo simulations, we studied these clusters on a square lattice with periodic boundary conditions for values of Q in [1,4]. We continue the…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
In this paper, we carry out a pilot parameter exploration for the collision-induced magnetic reconnection (CMR) mechanism that forms filamentary molecular clouds. Following Kong et al. (2021), we utilize Athena++ to model CMR in the context…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum information processing. The two-fold degenerate GS of these…