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To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
We introduce a representation of electron operators as a product of a spin-carry ing fermion and of a phase variable dual to the total charge (slave quantum rotor). Based on this representation, a new method is proposed for solving…
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics…
We consider a magnetic impurity deposited on the surface of a strong topological insulator and interacting with the surface modes by a Kondo exchange interaction. Taking into account the warping of the Fermi line of the surface modes, we…
We study odd-membered chains of spin-(1/2) impurities, with each end connected to its own metallic lead. For antiferromagnetic exchange coupling, universal two-channel Kondo (2CK) physics is shown to arise at low energies. Two overscreening…
Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However,…
We apply the recently developed extremely correlated Fermi liquid theory to the Anderson impurity model, in the extreme correlation limit. We develop an expansion in a parameter \lambda, related to n_d, the average occupation of the…
Topological insulators are insulating bulk materials hosting conducting surface states. Their magnetic doping breaks time-reversal symmetry and generates numerous interesting effects such as dissipationless transport. Nonetheless, their…
A large proportion of organic molecules relevant to medicine and biotechnology contain one or more ionizable groups, which means that fundamental physical and chemical properties (e.g. the charge of the molecule) depend on the pH of the…
We introduce an integrable impurity model in which both electrons and impurity have spin and flavour degrees of freedom. This model is a generalization of the multi-channel Kondo model and closely related with resonant tunneling through…
The screening of an impurity spin by conduction electrons is associated with the formation of a large Kondo screening cloud, of size xi_K. We study the quantum entanglement between a region of size r surrounding the impurity and the rest of…
We investigate the possibility to assist the numerically ill-posed calculation of spectral properties of interacting quantum systems in thermal equilibrium by extending the imaginary-time simulation to a finite Schwinger-Keldysh contour.…
We address the electronic structure of the surface states of topological insulator thin films with embedded local non-magnetic and magnetic impurities. Using the $T$-matrix expansion of the real space Green's function, we derive the local…
Within the self-energy embedding theory (SEET) framework, we study coupled cluster Green's function (GFCC) method in two different contexts: as a method to treat either the system or environment present in the embedding construction. Our…
Magnetic impurities create in-gap states on superconductors. Recent experiments explore the topological properties of one-dimensional arrays of magnetic impurities on superconductors, because in certain regimes p-wave pairing can be locally…
We consider a linearly-dispersing quantum impurity interacting through a contact density-density term with a one-dimensional (1D) superfluid described by the Tomonaga-Luttinger liquid theory. Using a linked cluster expansion we characterize…
An implicit purification scheme is proposed for calculation of the temperature-dependent, grand canonical single-particle density matrix, given as a Fermi operator expansion in terms of the Hamiltonian. The computational complexity is shown…
We generalized the recently introduced new impurity solver based on the diagrammatic expansion around the atomic limit and Quantum Monte Carlo summation of the diagrams. We present generalization to the cluster of impurities, which is at…
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realistic systems. We demonstrate that with appropriate…
In the context of energy transition, industrial plants that heavily rely on electricity face more and more price volatility. To continue operating in these conditions, the directors become continually more willing to increase their…