Related papers: Accelerating the calculation of electron-phonon co…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
High-resolution electron energy loss spectroscopy measurements have been carried out on an optimally doped cuprate Bi2Sr2CaCu2O8+{\delta}. The momentum-dependent linewidth and the dispersion of an A1 optical phonon are obtained. Based on…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
Exciton-phonon coupling (ExPC) is crucial for energy relaxation in semiconductors, yet the first-principles calculation of such coupling remains challenging, especially for low-dimensional systems. Here, an accurate algorithm for…
The coupling between lattice vibration quanta and valence electrons can induce charge density modulations and decisively influence the transport properties of materials, e.g. leading to conventional superconductivity. In high critical…
Electron-phonon coupling (EPC) is foundational in condensed matter physics, determining intriguing phenomena and properties in both conventional and quantum materials. In this manuscript, we propose and demonstrate a novel two dimensional…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
The coupling between electrons and phonons plays important roles in physics, chemistry and biology. However, the accurate calculation of the electron-phonon coupling constants is computationally expensive as it involves solving the…
Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…
Quantum geometry is crucial for understanding intricate condensed matter systems, governing transport phenomena and optical responses. However, traditional studies predominantly consider a static crystal lattice, focusing exclusively on the…
Searching for ambient-pressure conventional superconductors with critical temperatures (TC) higher than 40 K is a key challenge in the field of high-temperature superconductivity, mainly due to lack of efficient and effective models to…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
Electron-phonon coupling (EPC) is one of the most common and fundamental interactions in solids. It not only dominates many basic dynamic processes like resistivity, thermal conductivity etc, but also provides the pairing glue in…
We present an equivariant neural network for predicting vibrational and phonon modes of molecules and periodic crystals, respectively. These predictions are made by evaluating the second derivative Hessian matrices of the learned energy…
A method to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies in semi-magic nuclei, based on the direct solution of the Dyson equation with PC corrected mass operator, is presented. It is used for…
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into…
On flat bands of the magic-angle twisted bilayer graphene, exotic correlation physics unfolds. Phonons, through mediating an effective electron-electron interaction, can play a crucial role in selecting various electronic phases. In this…
Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO) basis sets poses a fundamental challenge. The…