Related papers: Self-Consistent Separable RPA For Density- and Cur…
The recently developed energy-scale-dependent Composite Operator Method is applied to the single-impurity Anderson model. A fully self-consistent solution is given and analyzed. At very low temperatures, the density of states presents, on…
In this paper we study the bipartite version of Sherrington-Kirkpatrick model. We prove that the free energy density is given by an analogue of the Parisi formula, that contains both the usual overlap and an additional new type of overlap.…
As an alternative to solving of Poisson equation in Particle-in-Cell methods, a new construction of current density exactly satisfying continuity equation in finite differences is developed. This procedure called density decomposition is…
Classical free energies for the cage and prism isomers of water hexamer computed by the self- consistent phonons (SCP) method and reversible scaling (RS) method are presented for several flexible water potentials. Both methods have been…
Sparse Principal Component Analysis (sPCA) is a cardinal technique for obtaining combinations of features, or principal components (PCs), that explain the variance of high-dimensional datasets in an interpretable manner. This involves…
We present an extension of the random--phase approximation (RPA) where the RPA phonons are used as building blocks to construct the excited states. In our model, that we call double RPA (DRPA), we include up to two RPA phonons. This is an…
We determine the correlation energy of BN, SiO$_2$ and ice polymorphs employing a recently developed RPAx (random phase approximation with exchange) approach. The RPAx provides larger and more accurate polarizabilities as compared to the…
Dissipated energy, representing a monotonically increasing state variable in nonlinear fracture mechanics, can be used as a restraint for tracing the dissipation instead of the elastic unloading path of the structure response. In this work,…
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…
Radial basis function methods are powerful tools in numerical analysis and have demonstrated good properties in many different simulations. However, for time-dependent partial differential equations, only a few stability results are known.…
The paper presents high-order accurate, energy-, and entropy-stable discretizations constructed from summation-by-parts (SBP) operators. Notably, the discretizations assemble global SBP operators and use continuous solutions, unlike…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
We present a new algorithm which is named the Dynamical Functional Particle Method, DFPM. It is based on the idea of formulating a finite dimensional damped dynamical system whose stationary points are the solution to the original…
While the coherent potential approximation (CPA) is the prevalent method for the study of disordered electronic systems, it fails to capture non-local correlations and Anderson localization. To incorporate such effects, we extend the dual…
Relativistic mean field theory is formulated with the Green's function method in coordinate space to investigate the single-particle bound states and resonant states on the same footing. Taking the density of states for free particle as a…
While many multi-armed bandit algorithms assume that rewards for all arms are constant across rounds, this assumption does not hold in many real-world scenarios. This paper considers the setting of recovering bandits (Pike-Burke &…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Polymer dynamics is analyzed through the lens of linear dimensionality reduction methods, in particular principal (PCA) and time-lagged independent component analysis (tICA). For a polymer undergoing ideal Rouse dynamics, the slow modes…
The optimized random phase approximation (ORPA) for classical liquids is re-examined in the framework of the generating functional approach to the integral equations. We show that the two main variants of the approximation correspond to the…