Ab initio Calculations of Optical Rotation
... When applicable, well-converged Gibbs free energy differences among confomers were determined using complete-basis-set extrapolations of CC energies in order to obtain Boltzmann-averaged specific rotations. The overall results indicate that the theoretical rotation is highly dependent on the choice ...
... When applicable, well-converged Gibbs free energy differences among confomers were determined using complete-basis-set extrapolations of CC energies in order to obtain Boltzmann-averaged specific rotations. The overall results indicate that the theoretical rotation is highly dependent on the choice ...
Infinite-randomness quantum Ising critical fixed points
... is at zero quenched randomness. The second possibility is systems controlled by fixed points with nonzero, but finite, quenched randomness. In this case the coarsegrained behavior is spatially inhomogeneous, but the relative magnitude of the inhomogeneities remains finite at the fixed point. Example ...
... is at zero quenched randomness. The second possibility is systems controlled by fixed points with nonzero, but finite, quenched randomness. In this case the coarsegrained behavior is spatially inhomogeneous, but the relative magnitude of the inhomogeneities remains finite at the fixed point. Example ...
Finite Element Method for Finite-Size Scaling in Quantum Mechanics
... of a system when the size tends to infinity but a theory that also gives us numerical methods4–11 capable of obtaining accurate results for infinite systems by studying the corresponding small systems. Recently, we have applied the FSS theory to quantum systems.12–21 In this approach, the finite siz ...
... of a system when the size tends to infinity but a theory that also gives us numerical methods4–11 capable of obtaining accurate results for infinite systems by studying the corresponding small systems. Recently, we have applied the FSS theory to quantum systems.12–21 In this approach, the finite siz ...
Fock Matrix Construction for Large Systems
... As was mentioned in Section 2.2, the use of a single Slater determinant as an approximate wave function is known as the Hartree–Fock approximation. There are a few different variants of this approximation depending on how one treats the spins of the electrons that make up the Slater determinant. The ...
... As was mentioned in Section 2.2, the use of a single Slater determinant as an approximate wave function is known as the Hartree–Fock approximation. There are a few different variants of this approximation depending on how one treats the spins of the electrons that make up the Slater determinant. The ...
Hamiltonians Defined as Quadratic Forms
... is not always true. For example, if F is a square well with a zero energy 5-wave resonance, the integral equation has a solution for E = 0 but Hφ = 0 has no (square integrable) solutions. Whether a like occurrence can occur for E > 0 is an open question. ...
... is not always true. For example, if F is a square well with a zero energy 5-wave resonance, the integral equation has a solution for E = 0 but Hφ = 0 has no (square integrable) solutions. Whether a like occurrence can occur for E > 0 is an open question. ...
5301-1.pdf
... which can solve the Hartree–Fock equations for spin- 12 fermions moving in a three-dimensional (3D) harmonic oscillator potential, and interacting via delta-function potential. A basis set approach has been utilized in the program, in which the single-particle orbitals are expanded as a linear combi ...
... which can solve the Hartree–Fock equations for spin- 12 fermions moving in a three-dimensional (3D) harmonic oscillator potential, and interacting via delta-function potential. A basis set approach has been utilized in the program, in which the single-particle orbitals are expanded as a linear combi ...