Related papers: Biorthogonal linear-scaling approach for the trans…
The orbital basis is natural when one needs to calculate the effect of local interactions or to unravel the role of orbital physics in the response to external probes. In systems with nonsymmorphic point groups, such as the iron-based…
The paper investigates a systematic approach to modeling in nonequilibrium thermodynamics by focusing upon the notion of interconnections, where we propose a novel Lagrangian variational formulation of such interconnected systems by…
We calculate accurate critical parameters for a class of non-hermitian Hamiltonians by means of the diagonalization method. We study three one-dimensional models and two perturbed rigid rotors with PT symmetry. One of the latter models…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
Zero-seniority methods have shown great promise for the description of strongly-correlated electronic systems. Other seniority sectors have been much less explored, and in particular the maximal seniority sector and zero seniority have the…
We propose a nonlinear orbital magnetoelectric effect, which generates orbital magnetization quadratically in centrosymmetric materials where the linear orbital magnetoelectric effect is strictly forbidden. Using extended semiclassical…
It has been argued by Grigoriev and Rubakov that one can simulate real time processes involving baryon number non-conservation at high temperature using real time evolution of classical equations, and summing over initial conditions with a…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
This work presents a tensorial approach to constructing data-driven reduced-order models corresponding to semi-discrete partial differential equations with canonical Hamiltonian structure. By expressing parameter-varying operators with…
The eigenvalues of a non-Hermitian Hamilton operator are complex and provide not only the energies but also the lifetimes of the states of the system. They show a non-analytical behavior at singular (exceptional) points (EPs). The…
In this review we discuss the connection between two seemingly disparate topics, macroscopic gravity on astrophysical scales and Hamiltonians that are not Hermitian but $PT$ symmetric on microscopic ones. In particular we show that the…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
Bulk-edge correspondence, with quantized bulk topology leading to protected edge states, is a hallmark of topological states of matter and has been experimentally observed in electronic, atomic, photonic, and many other systems. While…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
The Heisenberg picture for non-Hermitian but $\eta$-pseudo-Hermitian Hamiltonian systems is suggested. If a non-Hermitian but $\eta$-pseudo-Hermitian Hamiltonian leads to real second order equations of motion, though their first order…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
Recently, it has become clear that non-hermitian phenomena can be observed not only in open quantum systems experiencing gain and loss but also in equilibrium single-particle properties of strongly correlated systems. However, the…
The intrinsic dynamics of a system with open decay channels is described by an effective non-Hermitian Hamiltonian which at the same time allows one to find the external dynamics, - reaction cross sections. We discuss ways of incorporating…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…