Related papers: Reference electronic structure calculations in one…
The interplay of disorder and interactions is a challenging topic of condensed matter physics, where correlations are crucial and exotic phases develop. In one spatial dimension, a particularly successful method to analyze such problems is…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
Understanding the collective behavior of a quantum many-body system, a system composed of a large number of interacting microscopic degrees of freedom, is a key aspect in many areas of contemporary physics. However, as a direct consequence…
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
The physical properties of a quantum many-body system can, in principle, be determined by diagonalizing the respective Hamiltonian, but the dimensions of its matrix representation scale exponentially with the number of degrees of freedom.…
The renormalization-group approaches for classical liquids in previous works require a repulsive reference such as a hard-core one when applied to systems with short-range repulsion. The need for the reference is circumvented here by using…
We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the…
Obtaining accurate representations of the eigenstates of an array of coupled superconducting qubits is a crucial step in the design of circuit quantum electrodynamics (QED)-based quantum processors. However, exact diagonalization of the…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Modern technologies are producing a wealth of data with complex structures. For instance, in two-dimensional digital imaging, flow cytometry, and electroencephalography, matrix type covariates frequently arise when measurements are obtained…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
The one-dimensional (1D) $t-J$ model is investigated using the density matrix renormalization group (DMRG) method. We report for the first time a generalization of the DMRG method to the case of arbitrary band filling and prove a theorem…
The Density Matrix Renormalization Group (DMRG) method is developed for application to realistic nuclear systems. Test results are reported for 24Mg.
The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an…
Modern technology for producing extremely bright and coherent X-ray laser pulses provides the possibility to acquire a large number of diffraction patterns from individual biological nanoparticles, including proteins, viruses, and DNA.…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…