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

Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…

Homogeneous nucleation processes are important for understanding solidification and the resulting microstructure of materials. Simulating this process requires accurately describing the interactions between atoms, hich is further…

We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…

As ultracold atom experiments become highly controlled and scalable quantum simulators, they require sophisticated control over high-dimensional parameter spaces and generate increasingly complex measurement data that need to be analyzed…

While the ability to measure low temperatures accurately in quantum systems is important in a wide range of experiments, the possibilities and the fundamental limits of quantum thermometry are not yet fully understood theoretically. Here we…

Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…

Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…

We develop a nonperturbative technique in field theory to study properties of infinite nuclear matter at zero temperature as well as at finite temperatures. Here we dress the nuclear matter with off-mass shell pions. The techniques of…

For quantum many-body systems in one dimension, computational complexity theory reveals that the evaluation of ground-state energy remains elusive on quantum computers, contrasting the existence of a classical algorithm for temperatures…

A Trotter-Suzuki mapping is used to calculate the finite-temperature properties of the one-dimensional supersymmetric $t-J$ model. This approach allows for the exact calculation of various thermodynamical properties by means of the quantum…

Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…

Thermal errors in machine tools significantly impact machining precision and productivity. Traditional thermal error correction/compensation methods rely on measured temperature-deformation fields or on transfer functions. Most existing…

The heat capacity of solids at intermediate-to-high temperatures is of fundamental importance to several fields ranging from geology to material science. It depends on a variety of factors, with anharmonicity and, ultimately, melting…

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…

Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…

Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…

Accurate temperature estimation of pouch cells with indirect liquid cooling is essential for optimizing battery thermal management systems for transportation electrification. However, it is challenging due to the computational expense of…

Temperature estimation, known as thermometry, is a critical sensing task for physical systems operating in the quantum regime. Indeed, thermal fluctuations can significantly degrade quantum coherence. Therefore, accurately determining the…

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…

One of the most important and complicated problems in modern industry is to obtaining materials with the required chemical composition, structure and mechanical and physical properties. Solving this problem involves great deal of time and…