On the photoisomerization of 5-hydroxytropolone: An ab initio and nuclear wave function study

1997 ◽  
Vol 107 (16) ◽  
pp. 6275-6282 ◽  
Author(s):  
Juan J. Paz ◽  
Miquel Moreno ◽  
José M. Lluch
Keyword(s):  
Wave Function ◽  
Ab Initio ◽  
Nuclear Wave Function ◽  
Function Study

The Two-Nucleon Mechanism for the Neutrinoless Double Beta Decay and the BCS Nuclear Wave Function

1994 ◽  
Vol 21 (4) ◽  
pp. 447-454
Author(s):  
Zhong-Jin Lin ◽  
You-Ping Gan ◽  
De-Ji Fu ◽  
Hui-Fang Wu ◽  
Chong-En Wu
Keyword(s):  
Wave Function ◽  
Beta Decay ◽  
Neutrinoless Double Beta Decay ◽  
Double Beta Decay ◽  
Nuclear Wave Function

scholarly journals The measure problem in no-collapse (many worlds) quantum mechanics

2017 ◽  
Vol 26 (03) ◽  
pp. 1730008 ◽  
Author(s):  
Stephen D. H. Hsu
Keyword(s):  
Wave Function ◽  
Quantum Mechanics ◽  
Probability Measure ◽  
Ab Initio ◽  
Subjective Probability ◽  
State Vector ◽  
A Priori ◽  
Born Rule ◽  
Many Worlds ◽  
Measure Problem

We explain the measure problem (cf. origin of the Born probability rule) in no-collapse quantum mechanics. Everett defined maverick branches of the state vector as those on which the usual Born probability rule fails to hold — these branches exhibit highly improbable behaviors, including possibly the breakdown of decoherence or even the absence of an emergent semi-classical reality. Derivations of the Born rule which originate in decision theory or subjective probability (i.e. the reasoning of individual observers) do not resolve this problem, because they are circular: they assume, a priori, that the observer occupies a non-maverick branch. An ab initio probability measure is sometimes assumed to explain why we do not occupy a maverick branch. This measure is constrained by, e.g. Gleason’s theorem or envariance to be the usual Hilbert measure. However, this ab initio measure ultimately governs the allocation of a self or a consciousness to a particular branch of the wave function, and hence invokes primitives which lie beyond the Everett wave function and beyond what we usually think of as physics. The significance of this leap has been largely overlooked, but requires serious scrutiny.

scholarly journals Projected-Wave-Function Study of the Spin-1/2Heisenberg Model on the Kagomé Lattice

2007 ◽  
Vol 98 (11) ◽  
Author(s):  
Ying Ran ◽  
Michael Hermele ◽  
Patrick A. Lee ◽  
Xiao-Gang Wen
Keyword(s):  
Wave Function ◽  
Kagome Lattice ◽  
Kagomé Lattice ◽  
Function Study

Mechanisms of photoreactivity in hydrogen-bonded adenine–H2O complexes

2019 ◽  
Vol 21 (26) ◽  
pp. 14238-14249 ◽  
Author(s):  
Xiuxiu Wu ◽  
Johannes Ehrmaier ◽  
Andrzej L. Sobolewski ◽  
Tolga N. V. Karsili ◽  
Wolfgang Domcke
Keyword(s):  
Wave Function ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Water Molecules ◽  
Photoinduced Reactions ◽  
Structure Calculations ◽  
Hydrogen Bonded

The mechanisms of photoinduced reactions of adenine with water molecules in hydrogen-bonded adenine–water complexes were investigated with ab initio wave-function-based electronic-structure calculations.

scholarly journals Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation

2014 ◽  
Vol 372 (2011) ◽  
pp. 20130059 ◽  
Author(s):  
Nikitas I. Gidopoulos ◽  
E. K. U. Gross
Keyword(s):  
Wave Function ◽  
Density Functional ◽  
Adiabatic Approximation ◽  
Complete System ◽  
Wave Functions ◽  
Nuclear Wave Function ◽  
Functional Theory ◽  
Novel Treatment ◽  
Oppenheimer Approximation ◽  
Adiabatic Case

A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-type product of a nuclear wave function, X ( R ), and an electronic one, Φ R ( r ), which depends parametrically on the nuclear configuration R . From the variational principle, we deduce formally exact equations for Φ R ( r ) and X ( R ). The algebraic structure of the exact nuclear equation coincides with the corresponding one in the adiabatic approximation. The electronic equation, however, contains terms not appearing in the adiabatic case, which couple the electronic and the nuclear wave functions and account for the electron–nuclear correlation beyond the BO level. It is proposed that these terms can be incorporated using an optimized local effective potential.

Sign in / Sign up

Export Citation Format

Share Document