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We improve on Fourier transforms (FT) between imaginary time $\tau$ and imaginary frequency $\omega_n$ used in certain quantum cluster approaches using the Hirsch-Fye method. The asymptotic behavior of the electron Green's function can be…
We introduce a computationally efficient method based on the path integral formalism to describe defect-modified graphene. By taking into account the entire Brillouin zone, our approach respects the lattice symmetry and can be used to…
This paper proposes a single-domain dual-reciprocity inclusion-based boundary element method (DR-iBEM) for a three-dimensional fully bonded bi-layered composite embedded with ellipsoidal inhomogeneities under transient/harmonic thermal…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
We propose a method for solving Karush-Kuhn-Tucker (KKT) systems that exploits block triangular submatrices by first using a Schur complement decomposition to isolate the block triangular submatrices then performing a block backsolve where…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…
We use the fermionic construction of two-matrix model partition functions to evaluate integrals over rational symmetric functions. This approach is complementary to the one used in the paper ``Integrals of Rational Symmetric Functions,…
The Green-function technique, termed the irreducible Green functions (IGF) method, that is a certain reformulation of the equation-of motion method for double-time temperature dependent Green functions is presented. This method was…
Modern approaches to the search of Relative and Global minima of potential energy function of Biomacromolecular structures include techniques of combinatorial optimization like the study of Steiner Points and Steiner Trees. These methods…
We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…
Complex bands $\vec{k}^{\perp}(E)$ in a semiconductor crystal, along a general direction $\vec{n}$, can be computed by casting Schr\"odinger's equation as a generalized polynomial eigenvalue problem. When working with primitive lattice…
The description of the dynamics of correlated electrons in quantum impurity models is typically described within the nonequilibrium Green function formalism combined with a suitable approximation. One common approach is based on the…
Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.…
A method for numerically integrating transport equations, combining transfer matrices, transmission-reflection matrices, and Green's matrices (TTRG), was recently proposed. The present paper deals specifically with azymuthally integrated…
A fully analytical approach based on the equation of motion technique to investigate the spectral properties and orbital occupations in an interacting double quantum dot in equilibrium is presented. By solving a linear system for the…
The scattering of a wave obeying Helmholtz equation by an elliptic obstacle can be described exactly using series of Mathieu functions. This situation is relevant in optics, quantum mechanics and fluid dynamics. We focus on the case when…
An acceleration of continuous time quantum Monte Carlo (CTQMC) methods is a potentially interesting branch of work as they are matchless as impurity solvers of a density functional theory in combination with a dynamical mean field theory…
The problem of spin-charge separation is analyzed numerically in the metallic phase of the one-band Hubbard model in one dimension by studying the behavior of the single-particle Green's function and of the spin and charge susceptibilities.…
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the…
Spectral methods, thanks to the high accuracy and the possibility of using fast algorithms, represent an effective way to approximate collisional kinetic equations in kinetic theory. On the other hand, the loss of some local invariants can…