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We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...
2020
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We address the general question of the extent to which the hydrodynamic behaviour of microscopic freely fluctuating objects can be reproduced by macrosopic rigid objects. In particular, we compare the sedimentation speeds of knotted DNA molecules undergoin ...
Nature Publishing Group2013
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this Letter, we develop and carry out state-of-the-art linear scaling density-functional theory calculations refined with nonlocal dynamical mean-field theory. We identify a c ...
2012
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The hemocyanin protein binds and transports molecular oxygen via two copper atoms at its core. The singlet state of the Cu2O2 core is thought to be stabilised by a superexchange pathway, but detailed in situ computational analysis is complicated by the mul ...
NATURE PUBLISHING GROUP2020
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The role of the crystal lattice for the electronic properties of cuprates and other high-temperature superconductors remains controversial despite decades of theoretical and experimental efforts. While the paradigm of strong electronic correlations suggest ...
We propose that the inhomogeneous patterns seen by STM in some underdoped superconducting cuprates could be related to a bond-order-wave instability of the staggered flux state, one of the most studied “normal” state proposed to compete with the d-wave RVB ...
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...
Motivated by the recent report of broken time-reversal symmetry and zero momentum magnetic scattering in underdoped cuprates, we investigate under which circumstances orbital currents circulating inside a unit cell might be stabilized in extended Hubbard m ...
The discovery of high-Tc superconductivity in the cuprates, and the observation that strong correlations are important in connection with these compounds has led to a tremendous interest in understanding the physics of strongly correlated electronic models ...
We present Monte Carlo simulations for a classical antiferromagnetic Heisenberg model with both nearest (J(1)) and next-nearest (J(2)) exchange couplings on the square lattice in the presence of nonmagnetic impurities. We show that the order-by-disorder en ...
