Related papers: Mixed-configuration approximation for multi-orbita…
This work reports a theoretical framework that combines the auxiliary coherent potential approximation (ACPA-DMFT) with dynamical mean-field theory to study strongly correlated and disordered electronic systems with both diagonal and…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
We derive the equations for calculating the high-frequency asymptotics of the local two-particle vertex function for a multi-orbital impurity model. These relate the asymptotics for a general local interaction to equal-time two-particle…
We compare approaches to evaluation of decoherence at low temperatures in two-state quantum systems weakly coupled to the environment. By analyzing an exactly solvable model, we demonstrate that a non-Markovian approximation scheme yields…
The coupling between localized magnetic moments and itinerant electrons presents a plethora of interesting physics. The low-energy physics of some quantum impurity systems can be described using conformal field theory (CFT). In this paper,…
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Orbital and spin ordering phenomena in strongly correlated systems are commonly studied using the local-density approximation + dynamical mean-field theory approach. Typically, however, such simulations are restricted to simplified models…
This paper presents a multi-band image fusion algorithm based on unsupervised spectral unmixing for combining a high-spatial low-spectral resolution image and a low-spatial high-spectral resolution image. The widely used linear observation…
This work presents the application of a recently developed parametric, non-intrusive, and multi-fidelity reduced-order modeling method on high-dimensional displacement and stress fields arising from the structural analysis of geometries…
Low-order hybridization expansion methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA) are widely used impurity solvers in the study of strongly correlated systems, yet their accuracy in genuine…
We present a new methodology to solve the Anderson impurity model, in the context of dynamical mean-field theory, based on the exact diagonalization method. We propose a strategy to effectively refine the exact diagonalization solver by…
A numerical integration method for guiding-center orbits of charged particles in toroidal fusion devices with three-dimensional field geometry is described. Here, high order interpolation of electromagnetic fields in space is replaced by a…
We present an implementation of the hybridization expansion impurity solver which employs sparse matrix exact-diagonalization techniques to compute the time evolution of the local Hamiltonian. This method avoids computationally expensive…
Scientific computing has long relied on double precision (64-bit floating point) arithmetic to guarantee accuracy in simulations of real-world phenomena. However, the growing availability of hardware accelerators such as Graphics Processing…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
We introduce a multicomponent unitary coupled cluster framework for quantum simulations of molecular systems that incorporate both electronic and nuclear quantum effects beyond the Born-Oppenheimer approximation. Using the…
This paper proposes a novel uncertainty quantification framework for computationally demanding systems characterized by a large vector of non-Gaussian uncertainties. It combines state-of-the-art techniques in advanced Monte Carlo sampling…
Because the distant retrograde orbits dynamics inherently depends on special functions, approximate analytical solutions in the literature are commonly constrained to providing rough approximations of the qualitative behavior. We rely on…
We develop a high order reconstructed discontinuous approximation (RDA) method for solving a mixed formulation of the quad-curl problem in two and three dimensions. This mixed formulation is established by adding an auxiliary variable to…