相关论文: Cluster Dynamical Mean-field calculations for TiOC…
We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and calculate the spectrum and optical conductivity in…
The magnetic properties of a nonequilibrium spin-1/2 cylindrical Ising nanowire system with core/shell in an oscillating magnetic field are studied by using a mean-field approach based on the Glauber-type stochastic dynamics (DMFT). We…
We present a combined experimental and theoretical study of the triangular-lattice quantum antiferromagnet CsFeCl$_3$ under high magnetic fields and high pressure. Pulsed-field magnetization for the magnetic field along the symmetric $c$…
In this work we build a unifying framework to interpolate between density-driven and geometry-based algorithms for data clustering, and specifically, to connect the mean shift algorithm with spectral clustering at discrete and continuum…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet…
A method is presented to monitor the internal energy distribution of cluster anions via delayed electron detachment by pulsed photoexcitation and demonstrated on Co$_4{}^-$ in an electrostatic ion beam trap. In cryogenic operation, we…
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…
The band calculation scheme for $f$ electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCA$f^{2}$v', which includes the…
We present a systematic analysis of molecular oxygen (O$_2$) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of periodic DFT calculations for sizes between 25 up to 58 atoms.…
Conceptual designs of a superconducting dipole magnet for a Storage Ring of a Muon Collider with a 1.5 TeV center of mass (c.o.m.) energy and an average luminosity of 10 34 cm-2s-1 are presented. In contrast to proton machines, the dipoles…
Electronic structure calculations on the low dimensional spin-1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g orbital…
We use representation theory to write a formula for the magnetisation of the quantum Heisenberg ferromagnet. The core new result is a spectral decomposition of the function $\alpha_k 2^{\alpha_1+\dotsb+\alpha_n}$ where $\alpha_k$ is the…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Solar magnetic fields comprise an 11-year activity cycle, represented by the number of sunspots. The maintenance of such a solar magnetic field can be attributed to fluid motion in the convection zone, i.e. a dynamo. This study conducts the…
A quantum-mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A…
Context: The shape of the mass density profiles of cosmological halos informs us of the nature of DM and DM-baryons interactions. Previous estimates of the inner slope of the mass density profiles of clusters of galaxies are in opposition…
Mean-field treatment (MFT) is frequently applied to approximately predict the dynamics of quantum optics systems, to simplify the system Hamiltonian through neglecting certain modes that are driven strongly or couple weakly with other…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…