相关论文: Optimizing the Regularization in Size-Consistent S…

We studied the two-level spin resonance in a new perspective. Using the Floquet theory, the periodic interaction Hamiltonians were transfromed into a time-independent interaction. Using the Brillouin-Wigner perturbation method, a…

We develop the high frequency expansion based on the Brillouin-Wigner (B-W) perturbation theory for driven systems with spin-orbit coupling which is applicable to the cases of silicene, germanene and stanene. We compute the effective…

In this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order perturbation theory and is conceptually related to quasiparticle…

Fitting a matrix of a given rank to data in a least squares sense can be done very effectively using 2nd order methods such as Levenberg-Marquardt by explicitly optimizing over a bilinear parameterization of the matrix. In contrast, when…

We comment on two recent calculations of the second order perturbative corrections in the heavy flavor semileptonic transitions within the Brodsky-Lepage-Mackenzie approach. It is pointed out that the results do not show significant…

We use the BLM method to fix the renormalization scale of the QCD coupling in exclusive hadronic amplitudes such as the pion form factor and the photon-to-pion transition form factor at large momentum transfer.…

The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…

This paper continues earlier work and is concerned with the inverse problem of parameter identification in variational inequalities of the second kind that does not only treat the parameter linked to a bilinear form, but importantly also…

Motivated by the construction of time-periodic solutions for the three-dimensional Landau-Lifshitz-Gilbert equation in the case of soft and small ferromagnetic particles, we investigate the regularity properties of minimizers of the…

We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…

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…

A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…

We discuss generalizations of the BLM optimization procedure for renormalization group invariant quantities. In this respect, we discuss in detail the features and construction of the $\{\beta\}$--expansion representation instead of the…

We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…

First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…

We present an elementary pedagogical derivation of the Brillouin-Wigner and the Rayleigh-Schr\"odinger perturbation theories with Epstein-Nesbet partitioning. A variant of the Brillouin-Wigner perturbation theory is also introduced, which…

We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…

The inverse Potts problem to infer a Boltzmann distribution for homologous protein sequences from their single-site and pairwise amino acid frequencies recently attracts a great deal of attention in the studies of protein structure and…

The modified Poisson-Boltzmann theory of the restricted primitive model double layer is revisited and recast in a fresh, slightly broader perspective. Derivation of relevant equations follow the techniques utilized in the earlier MPB4 and…

Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…