相关论文: Machine Learning for First Principles Calculations…

We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…

The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…

DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…

We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC) which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT)…

Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…

Increased demand for high-performance permanent magnets in the electric vehicle and wind turbine industries has prompted the search for cost-effective alternatives.Discovering new magnetic materials with the desired intrinsic and extrinsic…

Computational fluid dynamics (CFD) simulations, a critical tool in various engineering applications, often require significant time and compute power to predict flow properties. The high computational cost associated with CFD simulations…

Temperature field prediction is of great importance in the thermal design of systems engineering, and building the surrogate model is an effective way for the task. Generally, large amounts of labeled data are required to guarantee a good…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

Multi-fidelity (MF) modeling is a powerful statistical approach that can intelligently blend data from varied fidelity sources. This approach finds a compelling application in predicting melt pool geometry for laser-directed energy…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

We introduce a multi-tasking graph convolutional neural network, HydraGNN, to simultaneously predict both global and atomic physical properties and demonstrate with ferromagnetic materials. We train HydraGNN on an open-source ab initio…

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…

High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…

Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Surrogate modeling is an essential data-driven technique for quantifying relationships between input variables and system responses in manufacturing and engineering systems. Two major challenges limit its effectiveness: (1) large data…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…