Related papers: Multi-reference extension to virtual crystal appro…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
In this paper, we introduce patchwork constructions for multivariate quasi-copulas. These results appear to be new since the kind of approach has been limited to either copulas or only bivariate quasi-copulas so far. It seems that the…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
A new scheme for producing semidiscrete self-trapped vortices (\textquotedblleft swirling photon droplets\textquotedblright ) in photonic crystals with competing quadratic ($\chi ^{(2)}$) and self-defocusing cubic ($\chi ^{(3)}$)…
Perturbative and non-perturbative expansion methods already constitute a tool of choice to perform ab initio calculations over a significant part of the nuclear chart. In this context, the categories of accessible nuclei directly reflect…
Computer models or simulators are widely used across scientific fields, but are computationally expensive limiting their use to explore possible scenarios/outcomes. Gaussian process emulators are statistical surrogates that can rapidly…
A diagrammatic multi-reference generalization of many-body perturbation theory was recently introduced [J. Phys. Chem. Lett., 2025, 16, 3047]. This framework allows us to extend single-reference (SR) Green's function methods defined at the…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom interactions that arise from the relaxation of the electronic…
Parametric amplification is an interesting way of artificially increasing a MEMS Quality factor and could be helpful in many kinds of applications. This paper presents a theoretical study of this principle, based on Matlab/Simulink…
In this paper, we address the problem of the post-prior equivalence in the calculation of inclusive breakup and transfer cross sections. For that, we employ the model proposed by Ichimura, Austern, and Vincent [Phys. Rev. C 32, 431 (1985)],…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…
Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon, we present a study of the HCP to BCC phase transition in…
We present an approach for including relativistic corrections in lepton-nucleus scattering calculations within the Short-Time Approximation (STA). Previous ab-initio studies employed electromagnetic currents expanded in powers of $q/m$,…
We extend the recently developed converse NMR approach [T. Thonhauser, D. Ceresoli, A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, J. Chem. Phys. \textbf{131}, 101101 (2009)] such that it can be used in conjunction with…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
We present a numerically feasible semiclassical (SC) method to evaluate quantum fidelity decay (Loschmidt echo, FD) in a classically chaotic system. It was thought that such evaluation would be intractable, but instead we show that a…
We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo which has much smaller time-step errors than the existing T-moves approaches, while at the same time preserving desirable features…
Conventional wisdom presumes that low-coordinated crystal ground states require directional interactions. Using our recently introduced optimization procedure to achieve self-assembly of targeted structures (Phys. Rev. Lett. 95, 228301…