Related papers: Smooth Overlap of Spin Orientations: Machine Learn…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
Focusing on the efficient probe and manipulation of single-particle spin states, we investigate the coupled spin and orbital dynamics of a spin 1/2 particle in a harmonic potential subject to ultrastrong spin-orbit interaction and external…
Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science, and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum…
Glassy behavior is one of the main open problems in condensed matter physics. In this thesis, we approach the problem by studying spin-glasses and colloids, using several complementary strategies. From the point of view of model building,…
We present a generalized potential theory of nonequilibrium torques for the Landau-Lifshitz equation. The general formulation of exchange forces in terms of two potential energies allows for the implementation of accurate machine learning…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
An algebraic approach is formulated in the harmonic approximation to describe a dynamics of two-fermion systems, confined in three-dimensional axially symmetric parabolic potential, in an external magnetic field. The fermion interaction is…
Interacting spins in quantum magnet can cooperate and exhibit exotic states like the quantum spin liquid. To explore the materialization of such intriguing states, the determination of effective spin Hamiltonian of the quantum magnet is…
We have revisited the spin dynamics in intermediate-energy heavy-ion collisions based on the improved spin- and isospin-dependent Boltzmann-Uehling-Uhlenbeck transport model, particularly with the constraint of rigorous angular momentum…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital participates in the electron correlation and…
We derive the spin Boltzmann equations for spin-1/2 fermions in a non-relativistic model with four-fermion contact interaction which conserves spin degrees of freedom. A great advantage of the model is that the spin matrix elements in…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Multisite interaction spin-S models in an external magnetic field are studied recursively on the Bethe-like lattices. The transfer-matrix method is extended to calculate exactly the two-spin correlation functions. The exact expressions for…
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a…
Purpose: The paper introduces a classical model to describe the dynamics of large spin-1/2 ensembles associated with nuclei bound in large molecule structures, commonly referred to as the semi-solid spin pool, and their magnetization…