Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27058
Abstract: We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity… read more here.
Keywords: time; pyscf; implementation real; real time ... See more keywords
On the dual linear periodic time‐delay system: Spectrum and Lyapunov matrices, with application to ℋ2 analysis and balancing
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Robust and Nonlinear Control"
DOI: 10.1002/rnc.4970
Abstract: We present novel theoretical concepts for linear time‐periodic systems with multiple delays, which are closely related to the spectral properties and Lyapunov matrices. At the basis of the main results is the associated dual system,… read more here.
Keywords: time; system; periodic systems; lyapunov matrices ... See more keywords
Preview control for uncertain discrete‐time periodic systems
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Robust and Nonlinear Control"
DOI: 10.1002/rnc.5786
Abstract: This article concerns the designing observer‐based feedback preview control and static output feedback preview control for linear uncertain discrete‐time periodic systems subject to previewable reference signal. First, a difference operator approach and a state augmentation… read more here.
Keywords: uncertain discrete; periodic systems; control; preview control ... See more keywords
Transition state optimization of periodic systems using delocalized internal coordinates
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2367-0
Abstract: In this work, we adapt our algorithm for relaxations of periodic systems (Bucko et al. in J Chem Phys 122: 124508, 2005) in delocalized internal coordinates of Baker et al. (J Chem Phys 105: 192, 1996)… read more here.
Keywords: transition; internal coordinates; delocalized internal; periodic systems ... See more keywords
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions
Sign Up to like & getrecommendations! Published in 2021 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-021-02805-1
Abstract: In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed (Tavernier et al in J Phys Chem Lett… read more here.
Keywords: clifford boundary; boundary conditions; usepackage; conditions periodic ... See more keywords
Magnetostatic dipolar energy of large periodic Ni fcc nanowires, slabs and spheres
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.05.307
Abstract: Abstract The computational effort to calculate the magnetostatic dipolar energy, MDE, of a periodic cell of N magnetic moments is an O(N2) task. Compared with the calculation of the Exchange and Zeeman energy terms, this… read more here.
Keywords: time; periodic systems; magnetostatic dipolar; energy ... See more keywords
Linear estimation for discrete-time periodic systems with unknown measurement input and missing measurements.
Sign Up to like & getrecommendations! Published in 2018 at "ISA transactions"
DOI: 10.1016/j.isatra.2018.11.013
Abstract: This paper considers the estimation problem for periodic systems with unknown measurement input and missing measurements. The missing measurements phenomenon is described by an independent and identically distributed Bernoulli process. The quality of the estimation… read more here.
Keywords: estimation; measurement input; unknown measurement; systems unknown ... See more keywords
Asymptotics for periodic systems
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Differential Equations"
DOI: 10.1016/j.jde.2018.11.028
Abstract: This paper investigates the asymptotic behaviour of solutions of periodic evolution equations. Starting with a general result concerning the quantified asymptotic behaviour of periodic evolution families we go on to consider a special class of… read more here.
Keywords: asymptotics periodic; asymptotic behaviour; periodic systems;
All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00704
Abstract: We describe an all-electron G0W0 implementation for periodic systems with k-point sampling implemented in a crystalline Gaussian basis. Our full-frequency G0W0 method relies on efficient Gaussian density fitting integrals and includes both analytic continuation and… read more here.
Keywords: gaussian based; based g0w0; electron gaussian; core excitation ... See more keywords
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00960
Abstract: We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based on the localized resolution… read more here.
Keywords: implementation; functional calculations; efficient hybrid; calculations large ... See more keywords
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00412
Abstract: The cluster-in-molecule (CIM) method was extended to systems with periodic boundary conditions (PBCs) in a previous work (PBC-CIM) [J. Chem. Theory Comput.2019, 15, 2933], which is able to compute the electronic structures of periodic systems… read more here.
Keywords: pair; pbc cim; cluster; method ... See more keywords