Institute of Materials and Environmental Chemistry

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19952019

most citedRecommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)

300 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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6 papers · 1 filter

physics.chem-ph2019★ 1 cited

Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= R $_{C 1}^{- n}$ R $_{D 1}^{- m}$ , R $_{C 1}^{- n}$ r $_{12}^{- m}$ , r $_{12}^{- n}$ r $_{13}^{- m}$

Sandor Kristyan

The equations derived help to evaluate semi-analytically (mostly for k=1,2 or 3) the important Coulomb integrals Int rho(r1)...rho(rk) W(r1,...,rk) dr1...drk, where the one-electro…

physics.chem-ph2019

Quasi-linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic Schrodinger equation

Sandor Kristyan

The non-relativistic electronic Hamiltonian, Hkin + Hne + aHee, is linear in coupling strength parameter (a), but its eigenvalues (electronic energies) have only quasi-linear depen…

physics.chem-ph2018★ 3 cited

Optimizing single Slater determinant for Electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field

Sandor Kristyan

Considering the emblematic Hartree-Fock (HF) energy expression with single Slater determinant and the ortho-normal molecular orbits (MO) in it, expressed as a linear combination (L…

physics.chem-ph2016★ 25 cited

Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses

Vincent Tagliamonti, Péter Sándor, Arthur Zhao +3

We study strong field molecular ionization using few- (four to ten) cycle laser pulses. Employing a supercontinuum light source, we are able to tune the optical laser wavelength (p…

physics.chem-ph2016★ 36 cited

Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses

Péter Sándor, Vincent Tagliamonti, Arthur Zhao +4

We study strong-field molecular ionization as a function of pulse duration. Experimental measurements of the photoelectron yield for a number of molecules reveal competition betwee…

physics.chem-ph2014

Electric Transition Dipole Moment in pre-Born-Oppenheimer Molecular Structure Theory

Benjamin Simmen, Edit Matyus, Markus Reiher

This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametri…

Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= RC1−n​RD1−m​, RC1−n​r12−m​, r12−n​r13−m​

Quasi-linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic Schrodinger equation

Optimizing single Slater determinant for Electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field

Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses

Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses

Electric Transition Dipole Moment in pre-Born-Oppenheimer Molecular Structure Theory

Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= R $_{C 1}^{- n}$ R $_{D 1}^{- m}$ , R $_{C 1}^{- n}$ r $_{12}^{- m}$ , r $_{12}^{- n}$ r $_{13}^{- m}$