Related papers: Geometric Constraints on Two-electron Reduced Dens…
Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
Many electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algorithm, the 1-RDM is often expressed in terms of its…
Two-dimensional materials (2DM) and their derived heterostructures have electrical and optical properties that are widely tunable via several approaches, most notably electrostatic gating and interfacial engineering such as twisting. While…
Ultra-long-range Rydberg molecules (ULRMs) have attracted significant interest due to their unique electronic properties and potential applications in quantum technologies. We theoretically investigate the formation and characteristics of…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
Electron-electron interactions are at the origin of many exotic electronic properties of materials which have emerged from recent experimental observations. The main important phenomena discovered are related with electronic magnetic…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Fermionic reduced density matrices summarize the key observables in fermionic systems. In electronic systems, the two-particle reduced density matrix (2-RDM) is sufficient to determine the energy and most physical observables of interest.…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
A reduced-density-matrix (RDM)-based approach to {\em ab initio} cavity quantum electrodynamics (QED) is developed. The expectation value of the Pauli-Fierz Hamiltonian is expressed in terms of one- and two-body electronic and photonic…
A hierarchy of measures of decoherence for many-electron systems that is based on the purity and the hierarchy of reduced electronic density matrices is presented. These reduced purities can be used to characterize electronic decoherence in…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
In the realm of quantum-effect devices and materials, two-dimensional electron gases (2DEGs) stand as fundamental structures that promise transformative technologies. However, the presence of impurities and defects in 2DEGs poses…
We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…