Related papers: A coefficient average approximation towards Gutzwi…
The GW Approximation is an ab initio approach to calculating electronic structure which avoids using the Local Density (LDA) Approximation, the Generalized Gradient (GGA) Approximation, or similar density functionals. It goes beyond the…
Gaussian wavepackets are a popular tool for semiclassical analyses of classically chaotic systems. We demonstrate that they are extremely powerful in the semiquantal analysis of such systems, too, where their dynamics can be recast in an…
Posterior distributions on parameters computed from experimental data using Bayesian techniques are only as accurate as the models used to construct them. In many applications these models are incomplete, which both reduces the prospects of…
The Weyl-Wigner representation of quantum mechanics allows one to map the density operator in a function in phase space - the Wigner function - which acts like a probability distribution. In the context of statistical mechanics, this…
We present a systematic study of likelihood functions used for Stochastic Gravitational Wave Background (SGWB) searches. By dividing the data into many short segments, one customarily takes advantage of the Central Limit Theorem to justify…
The wavefunction for the multiparticle Schr\"odinger equation is a function of many variables and satisfies an antisymmetry condition, so it is natural to approximate it as a sum of Slater determinants. Many current methods do so, but they…
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…
The purpose of this work is to generalize the frozen Gaussian approximation (FGA) theory to solve the 3-D elastic wave equation and use it as the forward modeling tool for seismic tomography with high-frequency data. FGA has been previously…
We apply a Gaussian state formalism to track fluctuating perturbations that act on the position and momentum quadrature variables of a harmonic oscillator. Following a seminal proposal by Tsang and Caves [Phys. Rev. Lett. 105, 123601…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and…
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…
Variational wave functions have been a successful tool to investigate the properties of quantum spin liquids. Finding their parent Hamiltonians is of primary interest for the experimental simulation of these strongly correlated phases, and…
Variational calculations using Gaussian wave functionals combined with an approximate projection on gauge invariant states are presented. We find that the energy exhibits a minimum for a wave functional centered around a non vanishing…
An efficient and expressive wavefunction ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for constructing antisymmetric electronic wavefunction ans\"{a}tze,…
The notion of the optimized perturbation, which has been successfully applied to energy eigenvalues, is generalized to treat wave functions of quantum systems. The key ingredient is to construct an envelope of a set of perturbative wave…
The paper presents an automatic generator of approximate nonreflecting boundary conditions, analytical and numerical, for scalar wave equations. This generator has two main ingredients. The first one is a set of local Trefftz functions --…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
We introduce a new approach to the spectral equivalence of Gaussian processes and fields, based on the methods of operator theory in Hilbert space. Besides several new results including identities in law of quadratic norms for integrated…