相关论文: Finite-temperature materials modeling from the qua…

In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…

We present a novel algorithm that allows one to obtain temperature dependent properties of quantum lattice models in the thermodynamic limit from exact diagonalization of small clusters. Our Numerical Linked Cluster (NLC) approach provides…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

Modeling thermal states for complex space missions, such as the surface exploration of airless bodies, requires high computation, whether used in ground-based analysis for spacecraft design or during onboard reasoning for autonomous…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

An efficient method for the calculation of ferromagnetic resonant modes of magnetic structures is presented. Finite-element discretization allows flexible geometries and location dependent material parameters. The resonant modes can be used…

Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…

This study presents a machine learning approach to predict the Curie temperature in binary alloys, specifically focusing on the Fe-Pt, Fe-Ni, Fe-Pd, and Co-Pt compounds within a concentration range of 10 to 90 atomic percent. The optimal…

We develop machine learning techniques for estimating physical properties of laser-cooled potassium-39 atoms in a magneto-optical trap using only the scattered light -- i.e., fluorescence -- that is intrinsic to the cooling process. In-situ…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally-excited…

Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…

Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principles accuracy -- even with the aid of machine learning…

A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…

A combination of quantum mechanics calculations with machine learning (ML) techniques can lead to a paradigm shift in our ability to predict materials properties from first principles. Here we show that on-the-fly training of an interatomic…