Related papers: Tensor factorizations of local second-order M{\o}l…
Representing spectral densities, real-frequency, and real-time Green's functions of continuous systems by a small discrete set of complex poles is an ubiquitous problem in condensed matter physics, with applications ranging from quantum…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
We introduce and analyze a mesh-free two-level hybrid Chebyshev-Tucker tensor representation for approximating multivariate functions, which combines tensor-product Chebyshev interpolation with the low-rank Tucker decomposition of the…
This paper presents a method to build explicit tensor-train (TT) representations. We show that a wide class of tensors can be explicitly represented with sparse TT-cores, obtaining, in many cases, optimal TT-ranks. Numerical experiments…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…
The $\mathbb{Z}_N$ cluster-state wavefunction, a paradigmatic example of symmetry-protected topological (SPT) order with $\mathbb{Z}_N \times \mathbb{Z}_N$ symmetry, is expressed in various equivalent ways. We identify the projector-based…
This paper is concerned with the approximation of tensors using tree-based tensor formats, which are tensor networks whose graphs are dimension partition trees. We consider Hilbert tensor spaces of multivariate functions defined on a…
We study equivariant projective compactifications of reductive groups obtained by closing the image of a group in the space of operators of a projective representation. We describe the structure and the mutual position of their orbits under…
We show that the model wave functions used to describe the fractional quantum Hall effect have exact representations as matrix product states (MPS). These MPS can be implemented numerically in the orbital basis of both finite and infinite…
As the new-generation precision experiments such as MOLLER and P2 look for physics beyond Standard Model, it is becoming increasingly important to evaluate the higher-order electroweak radiative corrections to a sub-percent level of…
We consider electroweak (EW) virtual corrections to $2\to 2$ fermion scattering processes mediated by a vector boson $V$ ($V=W^\pm,Z$) in the pole approximation. As is well known, the computation can be organised into factorisable and…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…
We study reduced density matrices of the integrable critical RSOS model in a particular topological sector containing the ground state. Similar as in the spin-$1/2$ Heisenberg model it has been observed that correlation functions of this…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…