相关论文: Split representation of adaptively compressed pola…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
The split-charge equilibration method is extended to describe dissipative charge transfer similarly as the Drude model, whereby the generic frequency-dependent dielectric permitivitties or conductivities of dielectrics and metals can be…
The three-particle operator in a second quantized form is studied. The operator is transformed into irreducible tensor form. Possible coupling schemes, distinguished by the classes of symmetric group \mathrm{S_{6}}, are presented.…
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…
We describe a macroscopic beam splitter for polar neutral molecules. A complex electrode structure is required for the beam splitter which would be very difficult to produce with traditional manufacturing methods. Instead, we make use of a…
The ability of having a sparse representation for a certain class of signals has many applications in data analysis, image processing, and other research fields. Among sparse representations, the cosparse analysis model has recently gained…
This paper proposes a component-based dual decomposition of the nonconvex AC optimal power flow (OPF) problem, where the modified dual function is solved in a distributed fashion. The main contribution of this work is that is demonstrates…
We analyze the convergence of compressive sensing based sampling techniques for the efficient evaluation of functionals of solutions for a class of high-dimensional, affine-parametric, linear operator equations which depend on possibly…
In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement…
The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of…
Numerical heating in particle-in-cell (PIC) codes currently precludes the accurate simulation of cold, relativistic plasma over long periods, severely limiting their applications in astrophysical environments. We present a spatially…
We present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The particle transport is described using the…
Operator splitting methods solve composite optimization problems by breaking them into smaller sub-problems that can be solved sequentially or in parallel. In this paper, we propose a unified framework for certifying both linear and…
The impact of the operator-valued commutator on nonclassical properties of continuous polarization variables is discussed. The definition of polarization squeezing is clarified to exclude those squeezed states which do not contain any new…
We give a constant-factor approximation algorithm for the asymmetric traveling salesman problem (ATSP). Our approximation guarantee is analyzed with respect to the standard LP relaxation, and thus our result confirms the conjectured…
Splitting algorithms for finding a zero of sum of operators often involve multiple steps which are referred to as forward or backward steps. Forward steps are the explicit use of the operators and backward steps involve the operators…
General formulas of the two-electron operator representing either atomic or effective interactions are given in a coupled tensorial form in relativistic approximation. The alternatives of using uncoupled, coupled and antisymmetric…
We introduce a coefficient-decoupled matrix product operator (MPO) representation for Pauli-sum operators that separates reusable symbolic operator support from a tunable coefficient bridge across a fixed bipartition. This representation…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…