Related papers: Green function theory versus Quantum Monte Carlo c…
We discuss recent \emph{ab initio} calculations based on self-consistent Green's function theory. It is found that a simple extension of the formalism to account for two-nucleon scattering outside the model space allows to calculate…
We present a weak-relativistic limit comparison between the Kohn-Sham-Dirac equation and its approximate form containing the exchange coupling, which is used in almost all relativistic codes of density-functional theory. For these two…
Mean-field theory (MFT) is one of the main available tools for analytical calculations entailed in investigations regarding many-body systems. Recently, there have been an urge of interest in ameliorating this kind of method, mainly with…
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC,…
We study the effects of finite temperature on normal state properties of a metal near a quantum critical point to an antiferromagnetic or Ising-nematic state. At $T = 0$ bosonic and fermionic self-energies are traditionally computed within…
The transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
We have investigated the magnetic properties of (Ga,Mn)As thin films with Mn concentration between 1 and 9%. Ferromagnetic transition temperatures TC of up to 173K are observed. The results are compared to the predictions of the Zener…
We show, by SQUID magnetometry, that in (Ga,Mn)As films the in-plane uniaxial magnetic easy axis is consistently associated with particular crystallographic directions and that it can be rotated from the [-110] direction to the [110]…
Using exact diagonalization, Monte-Carlo, and mean-field techniques, characteristic temperature scales for ferromagnetic order are discussed for the Ising and the classical anisotropic Heisenberg model on finite lattices in one and two…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
The temperature-driven reorientation transition which, up to now, has been studied by use of Heisenberg-type models only, is investigated within an itinerant-electron model. We consider the Hubbard model for a thin fcc(100) film together…
We investigate the exchange bias and training effects in the FM/AF heterostructures using a unified Monte Carlo dynamical approach. This real dynamical method has been proved reliable and effective in simulating dynamical magnetization of…
Chiral effective field theory (EFT) enables a systematic description of low-energy hadronic interactions with controlled theoretical uncertainties. For strongly interacting systems, quantum Monte Carlo (QMC) methods provide some of the most…
In this work, we test a recently developed method to enhance classical auxiliary-field quantum Monte Carlo (AFQMC) calculations with quantum computers against examples from chemistry and material science, representatives of classes of…
We applied a mean-field approach associated to Monte Carlo simulations in order to study the spin-1 ferromagnetic Blume-Capel model in the square and the linear lattice. This new technique, which we call MFT-MC, determines the molecular…
We show that cluster algorithms for quantum models have a meaning independent of the basis chosen to construct them. Using this idea, we propose a new method for measuring with little effort a whole class of Green's functions, once a…
We report on the Gilbert damping parameter $\alpha$, the effective magnetization $4\pi M_{eff}$, and the asymmetry of the $g$-factor in bottom-CoFeB(0.93~nm)/MgO(0.90--1.25~nm)/CoFeB(1.31~nm)-top as-deposited systems. Magnetization of CoFeB…
We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational…
We compute the temperature-dependent spin-wave spectrum and the magnetization for a spin system using the unified decoupling procedure for the high-order Green's functions for the exchange coupling and anisotropy, both in the classical and…
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…