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5 papers · 1 filter
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…
Complete Inference of Causal Relations between Dynamical Systems
Zsigmond Benkő, Ádám Zlatniczki, Marcell Stippinger +5
From ancient philosophers to modern economists, biologists, and other researchers, there has been a continuous effort to unveil causal relations. The most formidable challenge lies…
Temperature dependent network stability in simple alcohols and pure water: the evolution of Laplace spectra
I. Bakó, I. Pethes, Sz. Pothoczki +1
A number of computer-generated models of water, methanol and ethanol are considered at room temperature and ambient pressure, and also as a function of temperature (for water and e…
Temperature dependent dynamics in water-ethanol liquid mixtures
Szilvia Pothoczki, László Pusztai, Imre Bakó
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures…
Variations of the Hydrogen Bonding and of the Hydrogen Bonded Network in Ethanol-Water Mixtures on Cooling
Szilvia Pothoczki, László Pusztai, Imre Bakó
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of…