相关论文: Fractional charge and spin errors in self-consiste…

The sinh-Gordon model on a half-line with integrable boundary conditions is considered in low order perturbation theory developed in affine Toda field theory. The quantum corrections to the classical reflection factor of the model are…

Extensions of dynamical-mean-field-theory (DMFT) make use of quantum impurity models as non-perturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of…

A 2D- fractional supersymmetry theory is algebraically constructed. The Lagrangian is derived using an adapted superspace including, in addition to a scalar field, two fields with spins 1/3,2/3. This theory turns out to be a rational…

The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…

We apply the Effective Field Theory of Inflation to study the case where the continuous shift symmetry of the Goldstone boson \pi is softly broken to a discrete subgroup. This case includes and generalizes recently proposed String Theory…

The practical utility of M{\o}ller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularized orbital-optimized MP2 orbitals and scaling of MP3…

Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and…

We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, as necessary for crystal structure prediction and the resolution of polymorphism, is an ongoing challenge in computational materials science. Here, we evaluate the…

Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…

The effect of static fluctuations in the phase of the order parameter on the normal and superconducting properties of a 2D system with attractive four-fermion interaction is studied. Analytic expressions for the fermion Green's function,…

The gaussian closure approximation previously used to study the growth kinetics of the non-conserved O(n) model is shown to be the zeroth-order approximation in a well-defined sequence of approximations composing a more elaborate theory.…

We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…

In this short note, we present a rigorous derivation of the one-body double-hybrid density functional (OBDHF) theory, a self-consistent double-hybrid density functional framework that unifies the generalized Kohn-Sham (GKS) formalism with…

The model of Composite Fermions for describing interacting electrons in two dimensions in the presence of a magnetic field is described. In this model, charged Fermions are combined with an even number of magnetic flux quanta in such a way…

In this article, we illustrate how the qualitative phase diagram of a gauge theory coupled to matter can be directly proved and how rigorous numerical bounds may be established. Our work reaffirms the seminal result of Fradkin and Shenker…

Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…

In order to explore the spin accumulation, evaluating the spin galvanic and spin Hall effect, we utilize the semi-classical Boltzmann equation based on input from the relativistic Korringa-Kohn-Rostoker Green's function method, within the…