相关论文: Split representation of adaptively compressed pola…
High-energy, large-scale particle colliders in nuclear and high-energy physics generate data at extraordinary rates, reaching up to $1$ terabyte and several petabytes per second, respectively. The development of real-time, high-throughput…
This paper presents the Distributed Primal Outer Approximation (DiPOA) algorithm for solving Sparse Convex Programming (SCP) problems with separable structures, efficiently, and in a decentralized manner. The DiPOA algorithm development…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
Operator splitting methods tailored to coupled linear port-Hamiltonian systems are developed. We present algorithms that are able to exploit scalar coupling, as well as multirate potential of these coupled systems. The obtained algorithms…
The polarization of light is critical in various applications, including quantum communication, where the photon polarization encoding a qubit can undergo uncontrolled changes when transmitted through optical fibers. Bends in the fiber,…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
We consider the problem of solving dual monotone inclusions involving sums of composite parallel-sum type operators. A feature of this work is to exploit explicitly the cocoercivity of some of the operators appearing in the model. Several…
Operator-splitting methods are widely used to solve differential equations, especially those that arise from multi-scale or multi-physics models, because a monolithic (single-method) approach may be inefficient or even infeasible. The most…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model (BSV) and the non polarizable simple point charge extended (SPC/E) model. At…
We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms…
This thesis includes analysis of disordered spin ensembles corresponding to Exact Cover, a multi-access channel problem, and composite models combining sparse and dense interactions. The satisfiability problem in Exact Cover is addressed…
We consider piecewise polynomial discontinuous Galerkin discretizations of boundary integral reformulations of the heat equation. The resulting linear systems are dense and block-lower triangular and hence can be solved by block forward…
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
Numerical simulations are crucial for comprehending how engineering structures behave under extreme conditions, particularly when dealing with thermo-mechanically coupled issues compounded by damage-induced material softening. However, such…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
The Depolarizing channel is one of the most important noise models and constitutes a reliable benchmark for the quantum information field. In this work, we present a simple way to emulate a Depolarizing channel by exploring a maximally non…
We propose a multipole representation of the Fermi-Dirac function and the Fermi operator, and use this representation to develop algorithms for electronic structure analysis of metallic systems. The new algorithm is quite simple and…