Related papers: Self-consistent supercell approach to alloys with …
Electronic surface states in one-dimensional two-band TBA model are studied by use of the Green function method. The local density of states (LDOS) at successive atoms in a semi-infinite chain, even in the case of atoms distant from the…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as the sum of the LDA functional plus the temperature-dependent…
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons of the system are strongly correlated. However, for the GFCC…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
Photon Green function (GF) is the vital and most decisive factor in the field of quantum light-matter interaction. It is divergent with two equal space arguments in arbitrary-shaped lossy structure and should be regularized. We introduce a…
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for…
We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorithm and its implementation for evaluating the correlated…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
Achieving self-consistent convergence with the conventional effective-mass approach at ultra-low temperatures (below $4.2~K$) is a challenging task, which mostly lies in the discontinuities in material properties (e.g., effective-mass,…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Electronic properties of disordered binary alloys are studied via the calculation of the average Density of States (DOS) in two and three dimensions. We propose a new approximate scheme that allows for the inclusion of local order effects…
Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods.…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…