Chemistry Scholarly Works: Recent submissions
Now showing items 481-500 of 629
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Exploration of Coulomb explosion dynamics through excited vibrational states of molecules
(American Physical Society, 2005-01-31)The fragmentation dynamics of H2+ molecular ions in intense laser fields is investigated by means of a high-precision ab initio method beyond the Born-Oppenheimer approximation. Special attention is paid to the detailed ... -
Exact relations of the quasienergy functional and the exchange-correlation potential from the Floquet formulation of time-dependent density functional theory
(American Physical Society, 2000-12-13)In the framework of the Floquet formulation of time-dependent density functional theory we present several exact relations involving different parts of the quasienergy functional. These relations hold when the exact densities ... -
Unified approach for universal quantum gates in a coupled superconducting two-qubit system with fixed always-on coupling
(American Physical Society, 2006-03-30)We demonstrate that in a coupled two-qubit system any single-qubit gate can be decomposed into ∣0⟩-controlled and ∣1⟩-controlled two-qubit gates which can be implemented by manipulations analogous to that used for a ... -
Suppression of energy-relaxation-induced decoherence in Λ-type three-level SQUID flux qubits: A dark-state approach
(American Physical Society, 2004-09-23)We report a theoretical investigation of decoherence induced by energy relaxation of the auxiliary level in the Λ-type three-level SQUID flux qubits. We show that the energy-relaxation-induced decoherence in this particular ... -
Self-interaction-free density-functional theoretical study of the electronic structure of spherical and vertical quantum dots
(American Physical Society, 2001-01-09)We study the electronic structure and shell-filling effects of both spherical and vertical quantum dots by means of the density functional theory (DFT) with optimized effective potential (OEP) and self-interaction-correction ... -
Quantum computing with superconducting devices: A three-level SQUID qubit
(American Physical Society, 2002-08-20)A three-level scheme for implementing single-qubit operations in superconducting quantum interference devices is proposed and analyzed. We show that, compared with the conventional two-level scheme, the proposed three-level ... -
Memory effect on the multiphoton coherent destruction of tunneling in the electron transport of nanoscale systems driven by a periodic field: A generalized Floquet approach
(American Physical Society, 2009-06-22)Time-dependent electron-transport processes are often studied in the wide-band limit. In this paper, a generalized Floquet approach beyond the wide-band limit is developed for the general treatment of memory effect on the ... -
Very-high-order harmonic generation from Ar atoms and Ar+ ions in superintense pulsed laser fields: An ab initio self-interaction-free time-dependent density-functional approach
(American Physical Society, 2005-06-21)We present an ab initio nonpertubative investigation of the mechanisms responsible for the production of very-high-order harmonic generation (HHG) from Ar atoms and Ar+ ions by means of the self-interaction-free time-dependent ... -
Two-photon detachment of H-
(American Physical Society, 2000-05-02)A precision calculation of the two-photon detachment cross section for H- is performed by means of a non-Hermitian Floquet theory. A highly accurate initial state wave function is used along with fully correlated saddle-point ... -
Two-color phase control of high-order harmonic generation in intense laser fields
(American Physical Society, 1995-11-01)We present a time-independent generalized Floquet approach for nonperturbative treatment of high-order harmonic generation (HG) in intense onea (i) determination of the complex quasienergy eigenvalue and eigenfunction by ... -
Time-dependent localized Hartree-Fock density-functional linear response approach for photoionization of atomic excited states
(American Physical Society, 2009-05-13)We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock exchange ... -
Time-dependent density-functional theory with optimized effective potential and self-interaction correction and derivative discontinuity for the treatment of double ionization of He and Be atoms in intense laser fields
(American Physical Society, 2013-05-22)We present a self-interaction-free time-dependent density-functional theory (TDDFT) for the treatment of double-ionization processes of many-electron systems. The method is based on the extension of the Krieger-Li-Iafrate ... -
Time-dependent density-functional theory for strong-field multiphoton processes: Application to the study of the role of dynamical electron correlation in multiple high-order harmonic generation
(American Physical Society, 1998-01-01)We present a self-interaction-free time-dependent density-functional theory (TDDFT) for nonperturbative treatment of multiphoton processes of many-electron atomic systems in intense laser fields. The theory is based on the ... -
Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of N2 in intense laser fields
(American Physical Society, 2001-11-14)We present a time-dependent density-functional theory (TDDFT) with proper asymptotic long-range potential for nonperturbative treatment of multiphoton processes of many-electron molecular systems in intense laser fields. ... -
Time-dependent approach to high-resolution spectroscopy and quantum dynamics of Rydberg atoms in crossed magnetic and electric fields
(American Physical Society, 2000-02-01)We present a general time-dependent approach for efficient and accurate treatment of high-resolution spectrocopy and quantum dynamics. The procedure is applied to an ab initio time-dependent study of three-dimensional ... -
Threshold shift and above-threshold multiphoton ionization of atomic hydrogen in intense laser fields
(American Physical Society, 1985-11-01)Accurate ab initio nonperturbative L2 non-Hermitian Floquet calculations for intensity-dependent threshold shifts and ground-state total ionization widths (rates) for one-, two-, and three-photon-dominant intense-field ... -
Theory of collision-induced translation-rotation spectra: H2-He
(American Physical Society, 1984-02-01)An adiabatic quantal theory of spectral line shapes in collision-induced absorption and emission is presented which incorporates the induced translation-rotation and translation-vibration spectra. The generalization to ... -
Strong-field ionization of laser-irradiated light homonuclear diatomic molecules: A generalized strong-field approximation–linear combination of atomic orbitals model
(American Physical Society, 2005-06-29)The strong-field ionization in a number of light homonuclear diatomic molecules (N2, O2, and H2) irradiated by an intense laser field of low fundamental frequency ω⪡Ip is considered theoretically and studied numerically ... -
Steady-state entanglement in a double-well Bose-Einstein condensate through coupling to a superconducting resonator
(American Physical Society, 2011-08-23)We consider a two-component Bose-Einstein condensate in a double-well potential, where the atoms are magnetically coupled to a single mode of the microwave field inside a superconducting resonator. We find that the system ... -
Stark ionization in dc and ac fields: An L2 complex-coordinate approach
(American Physical Society, 1983-06-01)A finite-dimensional-matrix technique valid for computation of complex eigenvalues and eigenfunctions useful for discussing time evolution in both dc and ac Stark fields is presented. The complex eigenvalue parameters are ...