A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated
Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron
have ...
Very accurate variational non-relativistic calculations are performed for four higher Rydberg 2D
states (1s2nd1, n = 8, . . . , 11) of the lithium atom (7Li). The wave functions of the states are expanded
in terms of ...
An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated
Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives
of the Hamiltonian ...
Variational calculations of ground and excited bound states on atomic and molecular systems
performed with basis functions that explicitly depend on the interparticle distances can generate
very accurate results provided ...
The alignment-dependent ionization of acetylene and ethylene in short laser pulses is investigated in the framework of the time-dependent density-functional theory coupled with Ehrenfest dynamics. The molecular alignment ...
Very accurate calculations of the pure vibrational spectrum of the HeH+ ion are reported. The
method used does not assume the Born–Oppenheimer approximation, and the motion of both the
electrons and the nuclei are treated ...
The variational method complemented with the use of explicitly correlated Gaussian basis functions
is one of the most powerful approaches currently used for calculating the properties of few-body
systems. Despite its ...
The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been
applied to the formalism for quantum mechanical molecular calculations that does not assume the
Born-Oppenheimer BO ...
We review a recent development in high-accuracy non-Born–Oppenheimer calculations of atomic and
molecular systems in a basis of explicitly correlated Gaussian functions. Much of the recent progress in this area
is due ...
Using a variational method with an explicitly correlated Gaussian basis, we study the eþ-Li and eþ-Be
complexes in the ground and lowest excited states with higher spin multiplicity. Our calculations provide
rigorous ...
The stability of tripositronium, a system consisting of three electrons and three positrons, has been investigated
systematically by varying the repulsion strength between like-charged particles. The possibility of the ...
Accurate variational quantum-mechanical calculations are performed for the nine lowest 2S (1s2ns), n =
2, . . . ,10 states of the lithium atom. The effect of the finite nuclear mass is explicitly included in the ...
Field ionization and Coulomb explosion of small hydrocarbon molecules driven by intense laser pulses are studied in a combined theoretical and experimental framework. The spectra of ejected protons calculated by the ...
Variational calculations of the ground state of positronium hydride (HPs) are reported, including various expectation values, electron-positron annihilation rates, and leading relativistic corrections to the total and ...
All 18 bound pure vibrational levels of the HD molecule have been calculated within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states have been corrected ...
Benchmark variational calculations of the four lowest 2P and 2S states of the boron atom (including the ground state) have been performed. The wave functions of the states have been expanded in terms of all-particle ...
The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational
states of the H2 using the perturbation theory and very accurate variational wave functions obtained
without assuming ...
Driscoll, Joseph A.; Bubin, Sergiy; Varga, Kalman(2011)
Time-dependent density functional theory simulation of laser-induced ionization is presented. Various test
systems including a small wire-like molecule, C12H14, as well as carbon nanotubes with varying diameter are
studied. ...
Driscoll, Joseph A.; Cook, Brandon; Bubin, Sergiy; Varga, Kalman(2011)
A real-space, real-time implementation of time-dependent density functional theory is used to study
electron field emission from nanostructures. Carbon nanotubes and graphene nanoribbons are used as
model systems. The ...
Highly accurate quantum mechanical calculations are performed for the 1s22s2 (1S0)→1s22p2 (1S0) transition energy in the isotopomers of C2+ ion to determine the isotope shifts. Explicitly correlated Gaussian functions and ...