Related papers: Optimizing configurations for determining the magn…
Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…
A novel method called mixed variable system Monte Carlo tree search (MVSMCTS) formulation is presented for optimization problems considering various types of variables with single and mixed continuous-discrete system. This method utilizes a…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…
Single magnetic molecules may be the smallest functional magnets. An electric-field controllable spin state of magnetic molecules is of fundamental importance for applications while its realization remains challenging. To date the observed…
Matrix-variate optimization plays a central role in advanced wireless system designs. In this paper, we aim to explore optimal solutions of matrix variables under two special structure constraints using complex matrix derivatives, including…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
The magnetic structure is crucial in determining the physical properties inherent in magnetic compounds. We present an adequate descriptor for magnetic structure with proper magnetic symmetry and high discrimination performance, which does…
This paper surveys the primary computational hurdles of Energy Systems optimization coming from different sources: model-induced complexity, optimization algorithm requirements, and uncertainties handling (both aleatoric and epistemic).…
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
The aim of this work is to address the question of whether we can in principle design rational decision-making agents or artificial intelligences embedded in computable physics such that their decisions are optimal in reasonable…
A complete analytical solution to the optimal reversal of a macrospin with easy-axis anisotropy is presented. Optimal control path minimizing the energy cost of the reversal is identified and used to derive time-dependent direction and…
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows…
We investigate the variational formulation and corresponding minimizing energies for the detection of energetically favorable magnetization states of thin cylindrical magnetic nanodots. Opposed to frequently used heuristic procedures found…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We present an efficient Monte-Carlo method for long-range interacting systems to calculate free energy as a function of an order parameter. In this method, a variant of the Wang-Landau method regarding the order parameter is combined with…
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from an AFQMC random walk eliminating the need…
Cobalt ferrite (CoFe$_2$O$_4$) is a prototypical ferrimagnetic spinel oxide whose exceptional magnetic anisotropy, magnetoelastic coupling, and thermal stability underpin applications in spintronics, magnetic hyperthermia, energy…