Search results for "Wave function"
showing 10 items of 395 documents
Quasi diabatic CASSCF state functions
2002
A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed.
Fractal eigenstates in disordered systems
1990
Abstract The wave functions of the non-interacting electrons in disordered systems described by a tight-binding model with site-diagonal disorder are investigated by means of the inverse participation ratio. The wave functions are shown to be fractal objects. In three-dimensional samples, a critical fractal dimension can be defined for the mobility edge in the band centre, which yields the mobility edge trajectory in the whole energy range in good agreement with previous calculations based on the investigation of the exponentially decaying transmission coefficient.
Spectrum emitted by a trapped electron
2007
We study the behaviour of a homonuclear molecule driven by an intense laser field. Newton's laws are used to describe the dynamics of nuclei while the quantal approach is reserved to the study of the electron. It is observed that the nuclei can oscillate or dissociate according to the degree of ionization of the molecule. In case of low ionization rate it is shown that great amount of information can be obtained by using the simplified approaches of fixed nuclei and of two-state approximation. Under suitable conditions the electron wave function spends a long time localized around one nucleus. The harmonic generation of the molecule is studied and seen to contain even harmonics.
Structure of 106In nucleus
1990
Abstract Single-γ, γγ-coincidence, and γ-ray angular distribution spectra of the 106Cd(p, nγ)106In reaction were measured with Ge(HP), Ge(Li), and Ge(LEPS) detectors at various bombarding proton energies between 8 and 11 MeV. Altogether 141 (among them 117 new) transitions have been assigned to 106In. The conversion electrons were studied with an intermediate-image magnetic spectrometer plus Si(Li) detector, as well as with a superconducting magnetic lens combined with a Si(Li) detector. Internal conversion coefficients have been determined for 22 transitions. A more complete level scheme of 106In, containing 49 levels below 1650 keV excitation energy, has been proposed. On the basis of the…
A surface hopping algorithm for nonadiabatic minimum energy path calculations
2015
The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedur…
Enabling quantum non-Markovian dynamics by injection of classical colored noise
2017
The non-Markovian nature of quantum systems recently turned to be a key subject for investigations on open quantum system dynamics. Many studies, from its theoretical grounding to its usefulness as a resource for quantum information processing and experimental demonstrations, have been reported in the literature. Typically, in these studies, a structured reservoir is required to make non-Markovian dynamics emerge. Here, we investigate the dynamics of a qubit interacting with a bosonic bath and under the injection of a classical stochastic colored noise. A canonical Lindblad-like master equation for the system is derived by using the stochastic wave function formalism. Then, the non-Markovia…
Electronic properties of graphene: A learning path for undergraduate students
2016
The purpose of this work is to present a learning path aimed at deepening student understanding of the fundamental concepts underlying the electronic properties of new materials, graphene in particular. To achieve this task, we propose a five-week long workshop where students may be introduced to fundamental concepts of advanced physics, rarely used in learning paths, such as the symmetry properties of the crystal lattice, the group theory , the features of the free electron wave functions and energy levels, the relativistic Dirac equation. Particular emphasis is given to the manner of introducing these concepts, since an essential knowledge of solid state physics, quantum physics and relat…
Stark ionization of atoms and molecules within density functional resonance theory
2013
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn–Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of resonances are calculated self-consistently in terms of complex densities, potentials, and wave functions using adapted versions of the known algorithms from DFT. We illustrate this new formalism by calculating ionization rates using the complex-scaled local density approximation and exact exchange. We consider a variety of atoms (H, He, Li, and Be) as well as the H2 molecule. Extensions are briefly discussed.
Electronic Excitation in a Saturated Chain: An MS-CASPT2 Treatment of the Anti Conformer of n-Tetrasilane
2000
The singlet−singlet electronic spectrum of the anti conformer of n-tetrasilane has been studied using multiconfigurational wave functions (CASSCF), second-order perturbation theory (CASPT2), and its multi-state extension (MS-CASPT2), in conjunction with large ANO-type basis sets including Rydberg functions. The calculations include the 4s, 4p, and 3d members of the Rydberg series converging on the first ionization. Mixing of valence and Rydberg states observed in the CASSCF wave functions is not fully rectified by single-reference CASPT2 theory, whereas the MS-CASPT2 method separates the valence and Rydberg states effectively. At the MS-CASPT2 level, six valence excited states have been fou…
OpenMolcas: From Source Code to Insight
2019
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…