相关论文: Quantum Monte Carlo calculation of Compton profile…

By considering the effect of varying the target radii and detector aperture width on the scattering angle in experimental Compton scattering, mathematical models were developed and subsequently incorporated into Monte Carlo simulations. By…

We present an elementary and self-contained account of the analogies existing between classical diffusion and the imaginary-time evolution of quantum systems. These analogies are used to develop a new quantum simulation method which allows…

Quantum Monte Carlo calculations of the relaxation energy, pair-correlation function, and annihilating-pair momentum density are presented for a positron immersed in a homogeneous electron gas. We find smaller relaxation energies and…

The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…

We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This…

Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…

Projected momentum distributions of electrons, i.e. Compton profiles above the topmost atomic layer have recently become experimentally accessible by kinetic electron emission in grazing-incidence scattering of atoms at atomically flat…

The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…

We investigate the possibility to deduce momentum space properties from time-dependent density functional calculations. Electron and ion momentum distributions after double ionization of a model Helium atom in a strong few-cycle laser pulse…

A study of the coupling between lattice ion vibrations and electron waves in a piezoelectric semiconductor quantum plasma is presented. The nonlinearities have been analyzed, and solitons have been studied. The theory is built using the…

We report on the first quantum Monte Carlo calculations of helium isotopes with fully propagated theoretical uncertainties from the interaction to the many-body observables. To achieve this, we build emulators for solutions to the Faddeev…

We perform extensive simulations of the two-dimensional cavity-coupled electron gas in a modulating potential as a minimal model for cavity quantum materials. These simulations are enabled by a newly developed quantum-electrodynamical (QED)…

The non-linear Compton scattering rate in a rotating electric field is explicitly calculated for the first time. For this purpose, a novel solution to the Klein-Gordon equation in the presence of a rotating electric field is applied. An…

A survey of atomic binding energies used by general purpose Monte Carlo systems is reported. Various compilations of these parameters have been evaluated; their accuracy is estimated with respect to experimental data. Their effects on…

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…

We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size…

We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…

Compton scattering is one of the few spectroscopies which directly probes the ground state momentum density in materials. Recent progress in synchrotron light sources has brought a renewed interest in the technique as a tool for…

The magnetization of quantum dots is discussed in terms of a relatively simple but exactly solvable model Hamiltonian. The model predicts oscillations in spin polarization as a function of dot radius for a fixed electron density. These…

Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…