Numerical Methods for strongly correlated electrons
... are generally approximate. There are two different types of approximations, the first one is the truncation of the huge Hilbert space in a smaller basis that can be systematically increased until convergence is reached. Within this class of methods we will describe the Lanczos technique, modern Conf ...
... are generally approximate. There are two different types of approximations, the first one is the truncation of the huge Hilbert space in a smaller basis that can be systematically increased until convergence is reached. Within this class of methods we will describe the Lanczos technique, modern Conf ...
Formulation of Liouville`s Theorem for Grand Ensemble Molecular
... is often not necessary (from the technical point of view) for their numerical calculation. The consequence is that practical definitions (and corresponding calculation procedures) are empirical, however their transferability to other situations requires the existence of a physical well posed princip ...
... is often not necessary (from the technical point of view) for their numerical calculation. The consequence is that practical definitions (and corresponding calculation procedures) are empirical, however their transferability to other situations requires the existence of a physical well posed princip ...
Photoelectron spectroscopy of chromium
... calculations investigating dodecahedral cages of silicon encapsulating Ba, Sr, Ca, Zr, and Pb atoms, and Lu et al.29 conducted calculations exploring the metal-doped silicon clusters, MSin 共M = W, Zr, Os, Pt, and Co兲. On the experimental front, Kaya, Nakajima, and co-workers30,31 measured the photoe ...
... calculations investigating dodecahedral cages of silicon encapsulating Ba, Sr, Ca, Zr, and Pb atoms, and Lu et al.29 conducted calculations exploring the metal-doped silicon clusters, MSin 共M = W, Zr, Os, Pt, and Co兲. On the experimental front, Kaya, Nakajima, and co-workers30,31 measured the photoe ...
Hartree-Fock - Materials Physics Center
... RHF: the spatial part of the one-electron spinorbitals ji(ri,si) is identical for spin-up and spindown (closed-shell) UHF: the spatial part of the one-electron spinorbitals ji(ri,si) depend on the spin-orientation. Here, the wavefunction may be not a proper spin eigenfunction (spin contamination). T ...
... RHF: the spatial part of the one-electron spinorbitals ji(ri,si) is identical for spin-up and spindown (closed-shell) UHF: the spatial part of the one-electron spinorbitals ji(ri,si) depend on the spin-orientation. Here, the wavefunction may be not a proper spin eigenfunction (spin contamination). T ...
Are Orbitals Observable? - HYLE-
... The continuing value of orbitals lies in their serving as basis sets, or a form of coordinate system, with which the wavefunction of an atom, ion, or molecule can be expanded mathematically. [Scerri 2001, p. S79] ...
... The continuing value of orbitals lies in their serving as basis sets, or a form of coordinate system, with which the wavefunction of an atom, ion, or molecule can be expanded mathematically. [Scerri 2001, p. S79] ...
Effect of an industrial chemical waste on the uptake
... needed molecular structure data were obtained by means of ab initio calculations. Special attention is paid to the coupling between the bending and stretching modes and the interplay between bending motions and rotations. An appropriate scheme for variational computation of the energy levels is deve ...
... needed molecular structure data were obtained by means of ab initio calculations. Special attention is paid to the coupling between the bending and stretching modes and the interplay between bending motions and rotations. An appropriate scheme for variational computation of the energy levels is deve ...
Deviations from exponential law and Van Hove`s “2t” limit
... constrains the evolution in a Tamm–Danco sector: the system can only “explore” those states that are directly related to the initial state by the interaction V 0 . In other words, P in this limit, the “excitation number” N ≡ b† b + ; ! a†! a! becomes a conserved quantity (even though the or ...
... constrains the evolution in a Tamm–Danco sector: the system can only “explore” those states that are directly related to the initial state by the interaction V 0 . In other words, P in this limit, the “excitation number” N ≡ b† b + ; ! a†! a! becomes a conserved quantity (even though the or ...
Chapter 2 Wave Mechanics and the Schrödinger equation
... of quantum field theory. First, however, we restrict our attention to the quantum mechanical description of a single non-relativistic point particle in a classical environment. It is an important and surprising property of the Schrödinger equation that it explicitly depends on the electromagnetic p ...
... of quantum field theory. First, however, we restrict our attention to the quantum mechanical description of a single non-relativistic point particle in a classical environment. It is an important and surprising property of the Schrödinger equation that it explicitly depends on the electromagnetic p ...
Linear superposition solutions to nonlinear wave equations
... The results above reveal that the linear superposition solutions can be obtained by suitable linear combinations of known hyperbolic, triangle, and exponential function solutions. Why can the linear combinations of hyperbolic, triangle, and exponential function solutions constitute linear superposit ...
... The results above reveal that the linear superposition solutions can be obtained by suitable linear combinations of known hyperbolic, triangle, and exponential function solutions. Why can the linear combinations of hyperbolic, triangle, and exponential function solutions constitute linear superposit ...