English
norskBlar i forfatter Artikler, rapporter og annet (kjemi) "Gao, Bin"
Viser treff 1-9 av 9
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Analytic cubic and quartic force fields using density-functional theory
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-01-09)We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density-functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron ... -
A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
General recurrence-relation generation scheme for molecular integral evaluation
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-09-24)We develop a new scheme for evaluating different molecular integrals using Gaussian type orbitals. In this new scheme, the evaluation of integrals is performed in two steps during runtime. The first step is a top-down procedure that maps each recurrence relation into a jagged array (array of arrays), where each element of a member array represents either the final results or some intermediate integrals ... -
Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-01-21)We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density ... -
Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-09-09)We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular ... -
Perturbed atoms in molecules and solids:the PATMOS model
(Journal article; Tidsskriftartikkel; Peer reviewed, 2013)A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the new model – denoted the perturbed atoms in molecules and solids model – is the concept of a perturbed atom in a complex. The basic approximation of the new model is unrestricted Hartree Fock (UHF). The UHF orbitals are localized by the Edmiston-Ruedenberg procedure. The perturbed ... -
Shape-dependent electronic excitations in metallic chains
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-08-07)The solution of the Liouville–von Neumann equation in the relativistic Dirac–Kohn–Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin–orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation ...
