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A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
A fully Bayesian treatment of complicated predictive models (such as deep neural networks) would enable rigorous uncertainty quantification and the automation of higher-level tasks including model selection. However, the intractability of…
This paper presents a method for the approximation of harmonic potentials that combines downward continuation of globally available data on a sphere $\Omega_R$ of radius $R$ (e.g., a satellite's orbit) with locally available data on a…
Simulation of quantum chemistry is expected to be a principal application of quantum computing. In quantum simulation, a complicated Hamiltonian describing the dynamics of a quantum system is decomposed into its constituent terms, where the…
Employing the path integral approach, we calculate the semiclassical equilibrium density matrix of a particle moving in a nonlinear potential field for coordinates near the top of a potential barrier. As the temperature is decreased, near a…
Positive semi-definite matrices commonly occur as normal matrices of least squares problems in statistics or as kernel matrices in machine learning and approximation theory. They are typically large and dense. Thus algorithms to solve…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We present a semiclassical analysis of the quantum propagator of a particle confined on one side by a steeply, monotonically rising potential. The models studied in detail have potentials proportional to $x^{\alpha}$ for $x>0$; the limit…
By use of the recently derived $universal$ discrete imaginary-time propagator of the harmonic oscillator, both thermodynamic and Hamiltonian energies can be given analytically, and evaluated numerically at each imaginary time step, for…
Recent calculations in one-loop and Gaussian appro- ximation, using the so-called autonomous renormalization scheme, indicate a comparatively massive, narrow Higgs excitation at about 2 TeV. Here I show that this result qualitatively…
Computing the Pfaffian of a skew-symmetric matrix is a problem that arises in various fields of physics. Both computing the Pfaffian and a related problem, computing the canonical form of a skew-symmetric matrix under unitary congruence,…
Multiscale modeling is a systematic approach to describe the behavior of complex systems by coupling models from different scales. The approach has been demonstrated to be very effective in areas of science as diverse as materials science,…
Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We…
Gaussian variational approximation is a popular methodology to approximate posterior distributions in Bayesian inference especially in high dimensional and large data settings. To control the computational cost while being able to capture…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
We present an efficient and robust semi-analytical formulation to compute the electric potential due to arbitrary-located point electrodes in three-dimensional cylindrically stratified media, where the radial thickness and the medium…
We consider an initial boundary value problem of the space fractional Allen-Cahn equation with logarithmic Flory-Huggins potential. As an approximation technique, first-order weighted and shifted Grunwald difference formulae of the left and…
Starting from the Boltzmann equation we calculate the frequency and the damping of the monopole and quadrupole oscillations of a classical gas confined in an harmonic potential. The collisional term is treated in the relaxation time…
The spectral function for an electron one-component plasma is calculated self-consistently using the GW0 approximation for the single-particle self-energy. In this way, correlation effects which go beyond the mean-field description of the…