Related papers: Multi-reference extension to virtual crystal appro…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
We present a purely diagrammatic derivation of the dual fermion scheme [Phys. Rev. B 77 (2008) 033101]. The derivation makes particularly clear that a similar scheme can be developed for an arbitrary reference system provided it has the…
We present the pseudo-particle multipole method (P2M2), a new method to handle multipole expansion in fast multipole method and treecode. This method uses a small number of pseudo-particles to express multipole expansion. With this method,…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
The growing need for uncertainty analysis of complex computational models has led to an expanding use of meta-models across engineering and sciences. The efficiency of meta-modeling techniques relies on their ability to provide…
We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…
The ground-state correlation energy calculated in the random-phase approximation (RPA) is known to be identical to that calculated using a subset of terms appearing in coupled-cluster theory with double excitations. In particular, this…
The Dynamical Cluster Approximation (DCA) is modified to include disorder. The DCA incorporates non-local corrections to local approximations such as the Coherent Potential Approximation (CPA) by mapping the lattice problem with disorder,…
Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…
This paper introduces two mechanisms for computing over-approximations of sets of reachable states, with the aim of ensuring termination of state-space exploration. The first mechanism consists in over-approximating the automata…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
We introduce three novel semi-parametric extensions of probabilistic canonical correlation analysis with identifiability guarantees. We consider moment matching techniques for estimation in these models. For that, by drawing explicit links…
We extend the conforming virtual element method to the numerical resolution of eigenvalue problems with potential terms on a polytopal mesh. An important application is that of the Schrodinger equation with a pseudopotential term. This…
As a generalization of entanglement entropy, pseudo entropy is not always real. The real-valued pseudo entropy has promising applications in holography and quantum phase transition. We apply the notion of pseudo-Hermticity to formulate the…
In this paper, we investigate the reducibility property of semidirect products of the form $\bf V*\bf D$ relatively to (pointlike) systems of equations of the form $x_1=\cdots=x_n$, where $\bf D$ denotes the pseudovariety of definite…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…