Related papers: Ab initio approach for atomic relaxations in suppo…
We present first principles calculations of the magnetic moments and magnetic anisotropy energies of small Fe, Co and Ni clusters on top of a Ag(100) surface as well as the exchange-coupling energy between two single adatoms of Fe or Co on…
We argue that to explain recent resonant tunneling experiments on crystals of Mn$_{12}$ and Fe$_8$, particularly in the low-T limit, one must invoke dynamic nuclear spin and dipolar interactions. We show the low-$T$, short-time relaxation…
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
We study the magnetic relaxation of a system of localized spins interacting through weak dipole interactions, at a temperature large with respect to the ordering temperature but low with respect to the crystal field level splitting. The…
We study the relaxation of a spin I that is weakly coupled to a quantum mechanical environment. Starting from the microscopic description, we derive a system of coupled relaxation equations within the adiabatic approximation. These are…
We calculate the magnetisation relaxation in the short-time regime for an ensemble of nanomagnets in the presence of a low-frequency external AC biasing field, at temperatures lower than the magnetic anisotropy energy of the individual…
A wide variety of nuclear magnetic resonance experiments rely on the prediction and analysis of relaxation processes. Recently, innovative approaches have been introduced where the sample travels through a broad range of magnetic fields in…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
A recently modified method to enable low-energy nuclear scattering results to be extracted from the discrete energy levels of the target-projectile clusters confined by harmonic potential traps is tested. We report encouraging results for…
We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited states. We find that the theory is highly resilient to…
We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We develop a framework that allows to calculate integrated properties of the nuclear response from first principles. Using the ab initio in-medium similarity renormalization group (IMSRG), we calculate the expectation values of moment…
Numerical modelling of coherent spin relaxation in nanomagnets, formed by magnetic molecules of high spins, is accomplished. Such a coherent spin dynamics can be realized in the presence of a resonant electric circuit coupled to the magnet.…
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…
An ab-initio calculation scheme for finite nuclei based on self-consistent Green's functions in the Gorkov formalism is developed. It aims at describing properties of doubly-magic and semi-magic nuclei employing state-of-the-art microscopic…
The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling of vectorial and tensorial atomic properties and the inclusion of atomic degrees of freedom in addition to the positions of the…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
We compute moments of the isoscalar monopole response of N = Z closed-shell nuclei based on chiral nucleon-nucleon plus three-nucleon interactions. We employ the random phase approximation (RPA) and two ab initio many-body approaches, the…