Related papers: Comparison of three different self-interaction cor…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…
We introduce an equilibrium formulation of the functional renormalization group (fRG) for inhomogeneous systems capable of dealing with spatially finite-ranged interactions. In the general third order truncated form of fRG, the dependence…
We discuss different approximations for effective low-energy interactions in multi-band models for weakly correlated electrons. In the study of Fermi surface instabilities of the conduction band(s), the standard approximation consists only…
A systematic understanding of integrability breaking in translationally invariant spin chains with genuine three-site interactions remains lacking. In this work, we introduce and classify minimal nonintegrable spin-$1/2$ Hamiltonians,…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
Embedding calculations that find approximate solutions to the Schr\"{o}dinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective…
Calculations of the self-energy corrections to ionization energies of the $3s$, $3p_{1/2}$, and $3p_{3/2}$ states in sodium-like ions with nuclear-charge numbers $Z=30$, $50$, $70$, and $92$ are presented. The calculations are performed…
The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy associated with electron-hole self-interaction. To avoid an…
We present an exact analytical solution for quantum strong long-range models in the canonical ensemble by extending the classical solution proposed in [Campa et al., J. Phys. A 36, 6897 (2003)]. Specifically, we utilize the equivalence…
On the basis of an exact perturbational expression for the interacting one-particle Green function $G$ corresponding to bosons / fermions in terms of the bare interaction potential $v$ and permanents / determinants of the non-interacting…
We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices,…
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from…
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
We develop a systematic self-consistent perturbative expansion for the self energy of Hubbard-like models. The interaction lines in the Feynman diagrams are dynamically screened by the charge fluctuations in the system. Although the formal…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
With the goal of using chiral interactions at various orders to explore properties of the few-body nuclear systems, we write the recently developed local chiral interactions as spherical irreducible tensors and implement them in the…
We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…