Related papers: Diamond -> beta-tin phase transition in Si within …
In this work we compare Monte Carlo (MC) simulations of electron transport properties with reflection electron energy loss measurements in diamond and graphite films. We assess the impact of different approximations of the dielectric…
Using previous experimental data of diffusion in metallic alloys, we obtain real values for an interpolation parameter introduced in a mean-field theory for diffusion with interaction. Values of order 1 were found as expected, finding…
A model recently introduced for diluted magnetic semiconductors by Berciu and Bhatt (PRL 87, 107203 (2001)) is studied with a Monte Carlo technique, and the results are compared to Hartree-Fock calculations. For doping rates close to the…
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure…
We present new results for the phase space factors involved in double beta decay for beta-beta- transitions to ground states and excited 0+1 states, for isotopes of experimental interest. The Coulomb distortion of the electron wave…
We investigate the disorder-driven superconductor to insulator quantum phase transition (SIT) in an interacting fermion model using determinantal quantum Monte Carlo (QMC) methods. The disordered superconductor is modeled by an attractive…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
We study the semi-metal/insulator quantum phase transition in three-dimensional Dirac semi-metals by solving a set of Schwinger-Dyson equations. We study the effect of an anisotropic fermion velocity on the critical coupling of the…
We present two Diffusion Monte Carlo (DMC) algorithms for systems of ultracold quantum gases featuring synthetic spin-orbit interactions. The first one is a discrete spin generalization of the T- moves spin-orbit DMC, which provides an…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Thanks to the remarkable developments of ultrafast science, one of today's challenges is to modify material state by controlling with a light pulse the coherent motions that connect two different phases. Here we show how strain waves,…
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…
An intricate interplay between superconductivity, pseudogap and Mott transition, either bandwidth driven or doping driven, occurs in materials. Layered organic conductors and cuprates offer two prime examples. We provide a unified…
Using trial wavefunctions prepared on quantum devices to reduce the bias of auxiliary-field quantum Monte Carlo (QC-AFQMC) has established itself as a promising hybrid approach to the simulation of strongly correlated many body systems.…
General features of the $\alpha-\beta$ transition of quartz are investigated. Molecular dynamics methods are mainly used, an analytic treatment being deferred to a work in preparation. A basic preliminary observation is that the transition…
We investigate the phase diagram of moir\'e double bilayer transition metal dichalcogenides with ABBA stacking as a function of twist angle and applied pressure. At hole filling $\nu = 2$ per moir\'e unit cell, the noninteracting system…
The transferred-electron oscillator (TEO) is a device used in microwave applications that utilizes the negative differential mobility (NDM) effect to generate continuous oscillations. Recently, NDM was observed in intrinsic…
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasi-harmonic approximation over a range of…
A spin version of dynamical mean-field theory is extended for magnetically ordered states in the Heisenberg model. The self-consistency equations are solved with high numerical accuracy by means of the continuous-time quantum Monte Carlo…
Discrete time crystals (DTCs) have emerged as novel nonequilibrium phases of matter that spontaneously break discrete time-translation symmetry in periodically driven systems. Rigorous experimental validation of DTCs, which requires highly…