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The Density Matrix Renormalization Group (DMRG) method with periodic boundary conditions is introduced for two dimensional classical spin models. It is shown that this method is more suitable for derivation of the properties of infinite 2D…
It is well-known that not only the orbital ordering but also the choice of the orbitals themselves as the basis may significantly influence the computational efficiency of density-matrix renormalization group (DMRG) calculations. In this…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
The study of strongly correlated electron systems remains a fundamental challenge in condensed matter physics, particularly in two-dimensional (2D) systems hosting various exotic phases of matter including quantum spin liquids,…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
A formulation of the Ginzburg-Landau-Wilson version of the partition function of a system with a continuously varying order parameter as a transfer matrix calculation allows for the application of methods based on the Density Matrix…
We apply the renormalization group optimized perturbation theory (RGOPT)to evaluate the QCD (matter) pressure at the two-loop level considering three flavors of massless quarks in a dense and cold medium. Already at leading order…
We summarize our recent efforts to develop the Density Matrix Renormalization Group (DMRG) method into a practical truncation strategy for large-scale nuclear shell model calculations. Following an overview of the essential features of the…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
Nanoscale topological spin textures in magnetic systems are emerging as promising candidates for scalable quantum architectures. Despite their potential as qubits, previous studies have been limited to semiclassical approaches, leaving a…
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle…
In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…
The vast majority of Dimensionality Reduction (DR) techniques rely on second-order statistics to define their optimization objective. Even though this provides adequate results in most cases, it comes with several shortcomings. The methods…
We demonstrate how to parallelize the density matrix renormalization group (DMRG) algorithm in real space through a straightforward modification of serial DMRG. This makes it possible to apply at least an order of magnitude more…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
We have developed an {\it ab initio} deformed in-medium similarity renormalization group (IMSRG) for open-shell nuclei. This is a single-reference IMSRG in deformed Hartree-Fock (HF) basis. Deformed wave functions are more efficient in…
This paper introduces a novel second-order splitting scheme for charged-particle dynamics in strong magnetic fields characterized by the maximal ordering. The proposed scheme is explicit and symmetric, which respectively ensure the…