相关论文: Split representation of adaptively compressed pola…

We study theoretically the formation of the nuclear-spin polaron state in semiconductor nanosystems within the Lindblad equation approach. To this end, we derive a general Lindblad equation for the density operator that complies with the…

The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with…

Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…

We develop an efficient operator-splitting method for the eigenvalue problem of the Monge-Amp\`{e}re operator in the Aleksandrov sense. The backbone of our method relies on a convergent Rayleigh inverse iterative formulation proposed by…

In this paper, we combine the operator splitting methodology for abstract evolution equations with that of stochastic methods for large-scale optimization problems. The combination results in a randomized splitting scheme, which in a given…

In this paper, we develop high-order splitting methods for linear port-Hamiltonian systems, focusing on preserving their intrinsic structure, particularly the dissipation inequality. Port-Hamiltonian systems are characterized by their…

The port-Hamiltonian approach presents an energy-based modeling of dynamical systems with energy-conservative and energy-dissipative parts as well as an interconnection over the so-called ports. In this paper, we apply an operator splitting…

Collinear factorization and the leading-twist operator product expansion (OPE) in perturbative QCD express suitably inclusive observables in scale-separated kinematics as composites of perturbative short-distance coefficients with universal…

The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…

A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…

We present novel coupling schemes for partitioned multi-physics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative…

This work introduces and rigorously analyzes a novel operator-splitting finite element scheme for approximating viscosity solutions of a broad class of constrained second-order partial differential equations. By decoupling the primary PDE…

In this work we propose a new splitting technique, namely Asymmetric Forward-Backward-Adjoint splitting, for solving monotone inclusions involving three terms, a maximally monotone, a cocoercive and a bounded linear operator. Classical…

The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

The reduction of computational costs in the numerical solution of nonstationary problems is achieved through splitting schemes. In this case, solving a set of less computationally complex problems provides the transition to a new level in…

In this paper, we present a novel numerical scheme for simulating deformable and extensible capsules suspended in a Stokesian fluid. The main feature of our scheme is a partition-of-unity (POU) based representation of the surface that…

In the simulation of differential-algebraic equations (DAEs), it is essential to employ numerical schemes that take into account the inherent structure and maintain explicit or hidden algebraic constraints without altering them. This paper…

We present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP), electron affinities (EA), and excitation energies (EE) in…

Adaptive variational quantum simulation algorithms use information from the quantum computer to dynamically create optimal trial wavefunctions for a given problem Hamiltonian. A key ingredient in these algorithms is a predefined operator…