Related papers: Ab initio approach for atomic relaxations in suppo…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green's function based on the…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
Exponential and power law temperature dependences are widely used to fit experimental data of magnetic relaxation time in single molecular magnets. We derived a theory to show how these rules arise from the underling relaxation mechanisms…
We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed…
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical…
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic molecules, this conventional strategy has indeed led to the…
We investigate resonances in light halo nuclei using a fully microscopic cluster model and the complex scaling method. We make use of the hermitian representation of the complex scaling method. The general structure of the cluster model is…
Nuclear structure theory has recently gone through a major renewal with the development of ab initio techniques that can be applied to a large number of atomic nuclei, well beyond the light sector that had been traditionally targeted in the…
Within the framework of time-dependent density functional theory combined with the Korringa-Kohn-Rostoker Green function formalism, we present a real space methodology to investigate dynamical magnetic excitations from first-principles. We…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
The Mn cluster complexes Mn12(RCOO)16(H2O)4O12 with R=CH3 and 2ClPh (hereafter referred to as Mn12 acetate and Mn12 2-Cl benzoate, respectively) exhibit macroscopic magnetic quantum tunneling. Dynamical magnetic measurements indicate for…
Manipulating the way in which colloidal particles self-organise is a central challenge in the design of functional soft materials. Meeting this challenge requires the use of building blocks that interact with one another in a highly…
For theoretical description of pseudospin systems with essential short-range and long-range interactions we use the method based on calculations of the free energy functional with taking into account the short-range interactions within the…
The newly developed Gorkov-Green's function approach represents a promising path to the ab initio description of medium-mass open-shell nuclei. We discuss the implementation of the method at second order with a two-body interaction, with…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Finding the ground state of Ising spin glasses is notoriously difficult due to disorder and frustration. Often, this challenge is framed as a combinatorial optimization problem, for which a common strategy employs simulated annealing, a…
A novel implementation of the linear response time-dependent density functional theory addressing spin excitations in non-collinear magnets based on the Korringa-Kohn-Rostoker Green's function method is presented. Following the exposition…
In this article, we briefly review the studies on magnetic relaxation behaviours. The theoretical as well as experimental investigations are reported briefly. A major part of this article is devoted to the recent Monte Carlo investigations…