Related papers: Gaussian and plane-wave mixed density fitting for …
We introduce a scheme to include many-body screening processes explicitly into a set of self-consistent equations for electronic structure calculations using the Gutzwiller approximation. The method is illustrated by the application to a…
Binary systems of two compact objects circularize and spiral toward each other via the emission of gravitational waves. The coupling of the spins of each object with the orbital angular momentum causes the orbital plane to precess, which…
We propose a method for obtaining effective lifetimes of scattering electronic states for avoiding the artificially confinement of the wave function due to the use of incomplete basis sets in time-dependent electronic-structure calculations…
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…
The fitting of spectral lines is a common step in the analysis of line observations and simulations. However, the observational noise, the presence of multiple velocity components, and potentially large data sets make it a non-trivial task.…
Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inverse Kohn-Sham (KS) density functional…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The oversampling multiscale finite element method (MsFEM) is one of the most popular methods for simulating composite materials and flows in porous media which may have many scales. But the method may be inapplicable or inefficient in some…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
Finite mixture of Gaussian distributions provide a flexible semi-parametric methodology for density estimation when the variables under investigation have no boundaries. However, in practical applications variables may be partially bounded…
Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for quantum simulations of high-dimensional systems with low anharmonicity. Compared to Heller's original local harmonic method, the variational Gaussian…
Multi-fidelity methods are prominently used when cheaply-obtained, but possibly biased and noisy, observations must be effectively combined with limited or expensive true data in order to construct reliable models. This arises in both…
We consider filters for the detection and extraction of compact sources on a background. We make a one-dimensional treatment (though a generalization to two or more dimensions is possible) assuming that the sources have a Gaussian profile…
In this work, we developed an automatic convergence procedure for k-points and plane wave cut-off in density functional (DFT) calculations and applied it to more than 30000 materials. The computational framework for automatic convergence…
I describe a Bayesian method to account for measurement errors in linear regression of astronomical data. The method allows for heteroscedastic and possibly correlated measurement errors, and intrinsic scatter in the regression…
A rigorous homogenization theory is derived to describe the effective admittivity of cell suspensions. A new formula is reported for dilute cases that gives the frequency-dependent effective admittivity with respect to the membrane…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
The Gaussian mixture distribution is important in various statistical problems. In particular it is used in the Gaussian-sum filter and smoother for linear state-space model with non-Gaussian noise inputs. However, for this method to be…
An approximate solution scheme, similar to the Gutzwiller approximation, is presented for the Baeriswyl and the Baeriswyl-Gutzwiller variational wavefunctions. The phase diagram of the one-dimensional Hubbard model as a function of…