Related papers: Variational Wavefunction for the Periodic Anderson…
An algorithm is proposed to optimize quantum Monte Carlo (QMC) wave functions based on New ton's method and analytical computation of the first and second derivatives of the variati onal energy. This direct application of the variational…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Following the ideas behind the Feynman approach, a variational wave function is proposed for the Fr\"ohlich model. It is shown that it provides, for any value of the electron-phonon coupling constant, an estimate of the polaron ground state…
Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of…
Using the complex Kohn method, we have calculated variational values of phase shifts and the annihilation parameter, Z_{eff}, for the elastic scattering of positrons by molecular hydrogen. Our results are sensitive to small changes in the…
We study the Floating Offshore Wind Turbine (FOWT) dynamic response to high wind velocity scenarios utilizing an extensive Markov Chain Monte Carlo simulation involving 10,000 trials of a reduced model from \cite{betti_development_2014}…
We have studied the one-dimensional periodic, symmetric Anderson model at half filling in the presence of disorder using finite-temperature quantum Monte Carlo techniques. We have examined for the first time the disorder both in…
The wavefunction statistics at the Anderson transition in a 2d disordered electron gas with spin-orbit coupling is studied numerically. In addition to highly accurate exponents ($\alpha_0{=}2.172\pm 0.002, \tau_2{=}1.642\pm 0.004$), we…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
We compare two kinds of affine localizations in physics: the localization in a short range polaron and the one in a Wick rotated Anderson stochastic model. The conditions on the interaction potential necessary to see the transnational…
Increasing experimental and theoretical evidence points towards a dual nature of the 5$f$ electrons in actinide-based strongly correlated metallic compounds, with some 5$f$ electrons being localized and others delocalized. In a recent paper…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
We investigate a multi-orbital extension of the periodic Anderson model with particular emphasis on electron correlations including orbital fluctuations. By means of a linearized version of the dynamical mean-field theory, we compute the…
The excitation of $f$-mode in a neutron star member of coalescing binaries accelerates the merger course, and thereby introduces a phase shift in the gravitational waveform. Emphasising on the tidal phase shift by aligned, rotating stars,…
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order M{\o}ller-Plesset perturbation theory (MP2). The convergence of the electronic…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
The Fully Constrained Formulation (FCF) of General Relativity is a novel framework introduced as an alternative to the hyperbolic formulations traditionally used in numerical relativity. The FCF equations form a hybrid elliptic-hyperbolic…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…