Related papers: Accelerating the calculation of electron-phonon co…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…
Introduction: The extracellular matrix (ECM) is a networkof proteins and carbohydrates that has a structural and bio-chemical function. The ECM plays an important role in dif-ferentiation, migration and signaling. Several studies…
The possibility of superconducting pairing of electrons in doped graphene due to in-plane and out-of-plane phonons is studied. Quadratic coupling of electrons with out-of-plane phonons is considered in details, taking into account both…
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
Accurately predicting phonon scattering is crucial for understanding thermal transport properties. However, the computational cost of such calculations, especially for four-phonon scattering, can often be more prohibitive when large number…
The transition probability for a one dimensional tunneling electron coupled to acoustical phonons is calculated, with the Feynman path-integral method for zero temperature. We considered a realistic electron phonon interaction (deformation…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO$_3$ single crystals, we calculate the electron-phonon coupling strength, $\lambda$, of doped KTaO$_3$ along the…
The theory of electron-phonon interaction in the presence of strong correlation has been investigated in the present work. Due to the so called spin-charge separation, it is argued that the electron-phonon interaction in the strongly…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and systematically learn the underlying physics of such problems…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
We investigate electron-phonon coupling in the molecular crystals CH$_4$, NH$_3$, H$_2$O, and HF, using first-principles quantum mechanical calculations. We find vibrational corrections to the electronic band gaps at zero temperature of…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
Quantum computers offer the potential to simulate nuclear processes that are classically intractable. With the goal of understanding the necessary quantum resources to realize this potential, we employ state-of-the-art…
A novel methodology to unleash electromagnetic coupling matrix information in coupled-resonator microwave circuits has been recently proposed [1]. This information is derived from Maxwell's equations and the natural language of…
Deep-learning electronic structure calculations show great potential for revolutionizing the landscape of computational materials research. However, current neural-network architectures are not deemed suitable for widespread general-purpose…
The effect of phonons on a nonlinear optical response of a quantum dot-cavity system in quantum strong coupling regime can be accounted for by a fully analytical treatment, provided that the exciton-phonon dynamics is much faster than the…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…