Related papers: Accelerating the calculation of electron-phonon co…
We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm follows the standard CP-AFQMC approach for description of the…
Photoemission and phonon spectroscopies have yielded widely varying estimates of the electron-phonon coupling constant \lambda\ on the surfaces of topological insulators, even for a particular material and technique. We connect the results…
This letter reports the unexpectedly strong electron-phonon coupling (EPC) and the highest $T_c$ record ($\approx$ 38 K) among the MXenes revealed in the 2H-Mo$_2$N under biaxial stress. At first, its excellent mechanical properties are…
The experimental determination of the magnitude and momentum dependence of electron-phonon coupling (EPC) is an outstanding problem in condensed matter physics. The intensity of phonon peaks in Resonant Inelastic X-ray Scattering (RIXS)…
The crystal structure and lattice phonons of (BEDT-TTF)_2I_3 superconducting \beta-phase are computed and analyzed by the Quasi Harmonic Lattice Dynamics (QHLD) method. Whereas the crystal structure and its temperature and pressure…
We present the results of a crystal structure determination using neutron powder diffraction as well as the superconducting properties of the rare-earth sesquicarbide La2C3 (Tc ~ 13.4 K) by means of specific heat and upper critical field…
The important role of the electron-phonon interaction (EPI) in explaining the properties of the normal state and pairing mechanism in high-T$_{c}$ superconductors (HTSC) is discussed. A number of experimental results are analyzed such as:…
Tailoring the properties of correlated oxides is accomplished by chemical doping, pressure, temperature or magnetic field. Photoexcitation is a valid alternative to reach out-of-equilibrium states otherwise inaccessible. Here, we…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important systems. However, the related computational costs are high…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
The model for the cuprates based on the modified electron-phonon pairing mechanism has been tested. For this purpose, the superconductors with high value of the critical temperature have been taken into consideration. In particular: ${\rm…
Ultrasound fetal imaging is beneficial to support prenatal development because it is affordable and non-intrusive. Nevertheless, fetal plane classification (FPC) remains challenging and time-consuming for obstetricians since it depends on…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
We propose a fast method for high-throughput screening of potential superconducting materials. The method is based on calculating metallic screening of zone-center phonon modes, which provides an accurate estimate for the electron-phonon…
The coupling of electrons to phonons (electron-phonon coupling) is crucial for the existence of various phases of matter, in particular superconductivity and density waves. Here, we devise a theory that incorporates the quantum geometry of…
We analyze theoretically the effects of electron-phonon interaction in the dynamics of an electron that can be trapped to a localized state and detrapped to an extended band state of a small quantum dot (QD) using a simple model system. In…
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH$^{\bullet}$),…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…