Related papers: Computing Exchange Coupling constants in Transitio…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
The density matrix renormalization group (DMRG) method allows an efficient computation of the properties of interacting 1D quantum systems. Two-dimensional (2D) systems, capable of displaying much richer quantum behavior, generally lie…
We address the nature of the Mott transition in the Hubbard model at half-filling using cluster Dynamical Mean Field Theory (DMFT). We compare cluster DMFT results with those of single site DMFT. We show that inclusion of the short range…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…
Measurement-based Quantum Computation(MBQC) utilize entanglement as resource for performing quantum computation. Generating cluster state using entanglement as resource is a key bottleneck for the adoption of MBQC. To generate cluster state…
Accurate quantum many-body calculations often depend on reliable reference states or good human-designed ans\"atze, yet these sources of knowledge can become unreliable in hard problems like strongly correlated systems. We introduce the…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
The presence of many degenerate $d/f$ orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the…
Although the functional renormalization group (fRG) is by now a well-established method for investigating correlated electron systems, it is still undergoing significant technical and conceptual improvements. In particular, the motivation…
Layered transition metal dichalcogenides (TMDCs) host a plethora of interesting physical phenomena ranging from charge order to superconductivity. By introducing magnetic ions into 2H-NbS$_2$, the material forms a family of magnetic…
We describe a low cost alternative to the standard variational DMRG (density matrix renormalization group) algorithm that is analogous to the combination of selected configuration interaction plus perturbation theory (SCI+PT). We denote the…
When dense granular gases are continuously excited under microgravity conditions, spatial inhomogeneities of the particle number density can emerge. A significant share of particles may collect in strongly overpopulated regions, called…
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density…
Structural phase transitions in $f$-electron materials have attracted sustained attention both for practical and basic science reasons, including that they offer an environment to directly investigate relationships between structure and the…
Dynamic tensor data are becoming prevalent in numerous applications. Existing tensor clustering methods either fail to account for the dynamic nature of the data, or are inapplicable to a general-order tensor. Also there is often a gap…
The existence of shell structure and the accompanying high degeneracy of electronic levels leads to the possibility of strong superconducting pairing in metallic nanoclusters with N~100-1000 delocalized electrons. The most favorable cases…
We propose and justify a new approach for fast calculation of the electrostatic interaction energy of clusters of charged particles in constrained energy minimization in the framework of rigid protein-ligand docking. Our ``blind search''…