相关论文: Localized orbitals for optimal decomposition of mo…

We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…

The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…

In this paper we study in detail the localized wave functions defined in Phys. Rev. Lett. {\bf 76}, 1613 (1994), in connection with the scarring effect of unstable periodic orbits in highly chaotic Hamiltonian system. These functions appear…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…

The flat band system is an ideal quantum platform to investigate the kaleidoscope created by the electron-electron correlation effects. The central ingredient of realizing a flat band is to find its compact localized states. In this work,…

Tobasco et al. [Physics Letters A, 382:382-386, 2018; see https://doi.org/10.1016/j.physleta.2017.12.023] recently suggested that trajectories of ODE systems that optimize the infinite-time average of a certain observable can be localized…

In Linear Programming (LP) decoding of a Low-Density-Parity-Check (LDPC) code one minimizes a linear functional, with coefficients related to log-likelihood ratios, over a relaxation of the polytope spanned by the codewords \cite{03FWK}. In…

An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…

Error-correcting codes that admit local decoding and correcting algorithms have been the focus of much recent research due to their numerous theoretical and practical applications. An important goal is to obtain the best possible tradeoffs…

In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…

Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…

Taking into account that a proper description of disordered systems should focus on distribution functions, the authors develop a powerful numerical scheme for the determination of the probability distribution of the local density of states…

The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves products of orbitals that are known to be linearly dependent. We identify a basis in the space of orbital products that is local for orbitals of…

A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…

We design an efficient and constructive algorithm to decompose any generalized quantum measurement into a convex combination of extremal measurements. We show that if one allows for a classical post-processing step only extremal rank-1…

A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…

In this paper, an improved multimodal optimization (MMO) algorithm,called LSEPSO,has been proposed. LSEPSO combined Electrostatic Particle Swarm Optimization (EPSO) algorithm and a local search method and then made some modification on…

A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…