Search results for " Algebra"
showing 10 items of 2082 documents
Generalized Many-Body Expanded Full Configuration Interaction Theory
2019
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body expanded full configuration interaction (MBE-FCI) method to allow for electron-rich model and molecular systems dominated by both weak and strong correlation to be addressed. By employing minimal or even empty reference spaces, we show through calculations on the one-dimensional Hubbard model with up to 46 lattice sites, the chromium dimer, and the benzene molecule how near-exact results may be obtained in a entirely unbiased manner for chemical and physi…
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
2017
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual orbitals of the molecular system at hand. This extension of the FCI application range lends itself to two unique features of the current approach, namely that the total energy calculation can be performed entirely within considerably reduced orbital subspaces and may be so by means of embarrassingly parallel programming. Facilitated by a rigorous and methodical screening protocol and further aided by expansion points different from the Hartree-Fock solution, al…
The adiabatic strictly-correlated-electrons functional : kernel and exact properties
2016
We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional, relevant for time-dependent potentials and for kernels in linear response time-dependent density functional theory. Among the former, we focus on the compliance to constraints of exact many-body theories, such as the generalised translational invariance and the zero-force theorem. Within the latter, we derive an analytical expression for the adiabatic SCE Hartree exchange-correlation kernel in one dimensional systems, and we compute it numerically for a variety of model densities. We analyse the non-local features of this kernel, particularly the ones that are relevant in tackling p…
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
2016
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and the complete active space second-order perturbation theory (CASPT2) methods: (i) CASSCF optimized structures and energies corrected with the CASPT2 method at the CASSCF geometries and (ii) CASPT2 optimized geometries and energies. A direct comparison between these strategies is drawn, yielding qualitatively similar results within a static framework. A number of analyses are performed to assess t…
Simple variable-volume injector for flow-injection systems
1990
Abstract A simple and versatile variable-volume injector is described for the introduction of samples in flow-injection systems. The device delivers precisely and reproducibly (usually r.s.d.
New approach to condensed pyrid-2-ones
2002
We wish to report a simple procedure for the preparation of 5-substituted-thienopyridin-7-ones and 7-substituted-1,6-naphthyridin-5(6H)-ones, in good yields, from the dianions of 3-methylthiophene-2-carboxylic and 2-methylnicotinic acids on treatment with nitriles. Brun Sanchez, Eva Maria, Eva.M.Brun@uv.es ; Gil Grau, Salvador, Salvador.Gil@uv.es ; Parra Alvarez, Margarita, Margarita.Parra@uv.es
On the Reaction of (tBu2SnO)3 with Organochlorosilanes. Simple Formation of [(tBu2SnO)2(tBu2SiO)]
2008
Extension of Walsh's rules to more general systems
1972
It is demonstrated that location of hydrogen atoms within bonding distance of a simple triatomic molecule can alter the order of energy levels relative to that of the parent system without significantly changing the behavior of the orbital energies under geometrical variation. As a result the ground state electronic configurations of H n AB2 systems often differ from those of triatomics with the same number of electrons and this fact is shown to be directly responsible for the existence of such distinctive geometrical structures as those possessed by cyclopropane, cyclopropyl and allyl cations and cyclopropene. Thus the familiar prescription of Walsh's rules which states that isoelectronic …
ChemInform Abstract: Modular Metal Chalcogenide Chemistry: Secondary Building Blocks as a Basis of the Silicate-Type Framework Structure of CsLiU(PS4…
2012
The new title compound is synthesized from a mixture of U, P2S5, Li2S, Cs2S, and S in the molar ratio 2:2:1:1:4 (sealed silica tube, 700 °C, 3 d).
The Chiral Anomaly
1989
The Dirac operator on a manifold M is a first order partial differential operator acting on sections of a spin bundle over M. The Dirac operator is elliptic when the metric of M is positive definite. The main task in this chapter is to study properties of the determinant of the Dirac operator.