相关论文: A First Principles Theory of Nuclear Magnetic Reso…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…

The equation of state of saturated nuclear matter is derived using two different derivative-coupling Lagrangians. We show that both descriptions are equivalent and can be obtained from the sigma-omega model through an appropriate rescaling…

First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…

An extended version of the Nambu-Jona-Lasinio (NJL) model is applied to describe both nuclear matter and surface properties of finite nuclei. Several parameter sets are discussed and a comparison of the saturation properties and equation of…

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…

First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system $(1-X) \cdot WS_{2} - (X) \cdot WTe_{2}$. To obtain a converged phase diagram, a…

A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…

Correlated Basis Function theory and Fermi Hypernetted Chain technique are extended to study medium-heavy, doubly closed shell nuclei in j-j coupling scheme, with different single particle wave functions for protons and neutrons and isospin…

In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…

The properties of high-density nuclear and neutron matter are studied using a relativistic mean-field approximation to the nuclear matter energy functional. Based on ideas of effective field theory, nonlinear interactions between the fields…

This thesis consists of two parts. The first part is about how quantum theory can be recovered from first principles, while the second part is about the application of diagrammatic reasoning, specifically the ZX-calculus, to practical…

A study at both the molecular and extended solid level in the framework DFT is carried out for KM[Cr(CN)$_6$] (M = V, Ni). From molecular calculations, the exchange parameters J are obtained, pointing to the expected magnetic ground states,…

The Deutsch-Jozsa algorithm distinguishes constant functions from balanced functions with a single evaluation. In the first part of this work, we present simulations of the nuclear magnetic resonance (NMR) application of the Deutsch-Jozsa…

Asymptotic normalization coefficients (ANCs) are fundamental nuclear constants playing an important role in nuclear physics and astrophysics. We derive a new useful relationship between ANC of the Gamow radial wave function and the…

We generalize the problem of strongly interacting neutron matter by adding a periodic external modulation. This allows us to study from first principles a neutron system that is extended and inhomogeneous, with connections to the physics of…

We present predictions for the equation of state of symmetric nuclear and pure neutron matter based on recent high-quality nucleon-nucleon potentials from leading order to fifth order in the chiral expansion. We include as well the…

We investigate the impact of isovector and isoscalar proton-neutron pairing correlations on the ground-state properties of even-even N=Z nuclei with mass numbers between A=16 and A=120. Nuclear mean fields are generated using the…

We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…