Related papers: Liouvillian recursion method for the electronic Gr…
The ground state properties of quantum many-body systems are a subject of interest across chemistry, materials science, and physics. Thus, algorithms for finding ground states can have broad impacts. Variational quantum algorithms are one…
We develop a causal optimization method that ensures causality in numerical calculations of Green's functions in interacting electron systems. Our method removes noncausality of numerical data by finding causal functions closest to the…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping…
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy-loss and inelastic X-ray scattering spectroscopies in periodic solids. The computation of virtual…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (>= -1) of all the interparticle distances r_ij, multiplied by an exponential containing an arbitrary…
The $GW$ approximation is a widely used framework for studying correlated materials, but it struggles with certain limitations, such as its inability to explain pseudogap phenomena. To overcome these problems, we propose a systematic…
Partial differential equations are often used to model various physical phenomena, such as heat diffusion, wave propagation, fluid dynamics, elasticity, electrodynamics and image processing, and many analytic approaches or traditional…
In this article, variational state estimation is examined from the dynamic programming perspective. This leads to two different value functional recursions depending on whether backward or forward dynamic programming is employed. The result…
The method proposed by Pratt to derive recursion relations for systems of degenerate fermions [Phys. Rev. Lett. 84, 4255 (2000), arXiv:nucl-th/9905055] relies on diagrammatic techniques. This efficient formalism assumes no explicit two-body…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
This paper aims at reviewing and analysing the method of reflections. The latter is an iterative procedure designed to linear boundary value problems set in multiply connected domains. Being based on a decomposition of the domain boundary,…
The method of generating functional is generalized to the case of strongly correlated systems, and applied to the Hubbard model. For the electronic Green's function constructed for Hubbard operators, an equation using variational…
Accurate computation of the Green's function is crucial for connecting experimental observations to the underlying quantum states. A major challenge in evaluating the Green's function in the time domain lies in the efficient simulation of…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…
An efficient and compact approach to the inclusion of dissipative effects in Non-Equilibrium Green's Function (NEGF) simulations of electronic systems is introduced. The algorithm is based on two well known methods in the literature,…
Nuclear quantum many-body methods rely on integral transform techniques to infer properties of electroweak response functions from ground-state expectation values. Retrieving the energy dependence of these responses is highly non-trivial,…