Related papers: Estimates of the dynamic structure factor for the …
This thesis synthesizes probability and entropic inference with Quantum Mechanics (QM) and quantum measurement [1-6]. It is shown that the standard and quantum relative entropies are tools designed for the purpose of updating probability…
Expectation maximization (EM) is a technique for estimating maximum-likelihood parameters of a latent variable model given observed data by alternating between taking expectations of sufficient statistics, and maximizing the expected log…
In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett. \textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic limit. However,…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
The Quantum Monte Carlo method for spin 1/2 fermions at finite temperature is formulated for dilute systems with an s-wave interaction. The motivation and the formalism are discussed along with descriptions of the algorithm and various…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
This paper addresses the challenging problem of parameter estimation for multicomponent complex exponential signals, commonly known as sums of cisoids. Traditional approaches that estimate individual component parameters face significant…
We report the quantum phase diagram of a one-dimensional Coulomb wire obtained using the path integral Monte Carlo (PIMC) method. The exact knowledge of the nodal points of this system permits us to find the energy in an exact way, solving…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
The zero temperature response of an interacting electron liquid to a time-dependent vector potential of wave vector q and frequency w such that q << q_F, qv_F<< w << E_F/hbar (where q_F, v_F and E_F are the Fermi wavevector, velocity and…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures (plates or array of thin beams) with cross-sections of the order of microns and lengths of the order of tens or hundreds of microns. Electrostatic forces play…
We discuss the methodology of quantum Monte Carlo calculations of the effective mass based on the static self energy, $\Sigma(k,0)$. We then use variational Monte Carlo calculations of $\Sigma(k,0)$ of the homogeneous electron gas at…
Computational modelling offers a cost-effective and time-efficient alternative to experimental studies in biomedical engineering. In cardiac electro-mechanics, finite element method (FEM)-based simulations provide valuable insights into…
We investigate temperature smearing effects on the electron-boson spectral density function ($I^2\chi(\omega)$) obtained from optical data using a maximum entropy inversion method. We start with two simple model input $I^2\chi(\omega)$,…
Photoactive materials hold great promise for a variety of applications. We present a finite element model of light-controlled flexible magnetic composite structure composed of 33.3% Chromium dioxide (CrO2) and 66.7% Polydimethylsiloxane…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
The static and dynamic structure factors of an interacting Fermi gas along the BCS-BEC crossover are calculated at momentum transfer $\hbar{\bf k}$ higher than the Fermi momentum. The spin structure factor is found to be very sensitive to…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
Thermodynamic properties of an ultracold Fermi gas in a harmonic trap are calculated within a local density approximation, using a conserving many-body formalism for the BCS to BEC crossover problem, which has been developed by Haussmann et…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…