Related papers: An improved Green's function algorithm applied to …
Radiative corrections to an atom are calculated near a half-space that has arbitrarily-shaped small depositions upon its surface. The method is based on calculation of the classical Green's function of the macroscopic Maxwell equations near…
We consider a compression method for boundary element matrices arising in the context of the computation of electrostatic fields. Green cross approximation combines an analytic approximation of the kernel function based on Green's…
We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
We leverage powerful mathematical tools stemming from optimal transport theory and transform them into an efficient algorithm to reconstruct the fluctuations of the primordial density field, built on solving the Monge-Amp\`ere-Kantorovich…
We introduce the Green's functions technique as an alternative theory to the quantum regression theorem formalism for calculating the two-time correlation functions in open quantum systems. In particular, we investigate the potential of…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
We implement an adaptation of the COLA approach, a hybrid scheme that combines Lagrangian perturbation theory with an N-body approach, to model non-linear collapse in chameleon and symmetron modified gravity models. Gravitational screening…
Inhomogeneous dynamical mean-field theory has been employed to solve many interesting strongly interacting problems from transport in multilayered devices to the properties of ultracold atoms in a trap. The main computational step,…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
Modeling quantum many-body systems is enormously challenging due to the exponential scaling of Hilbert dimension with system size. Finding efficient compressions of the wavefunction is key to building scalable models. Here, we introduce…
The multigroup neutron transport criticality calculations using modern supercomputers have been widely employed in a nuclear reactor analysis for studying whether or not a system is self-sustaining. However, the design and development of…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…
Driven by Moore's Law, the dimensions of transistors have been pushed down to the nanometer scale. Advanced quantum transport (QT) solvers are required to accurately simulate such nano-devices. The non-equilibrium Green's function (NEGF)…
Gradient descent algorithms on Riemannian manifolds have been used recently for the optimization of quantum channels. In this contribution, we investigate the influence of various regularization terms added to the cost function of these…
This study presents a simulation approach for three-dimensional nanotube networks using cubic and tetragonal unit cells to enhance modeling efficiency. A random-walk algorithm was developed to generate these networks, which were analyzed in…
We present a recently-developed renormalization group scheme, the functional renormalization group (fRG), as a many-particle method suited to account for the two-particle interactions between the electrons in complex quantum dot geometries.…