An Efficient Real–Space Configuration–Interaction Method for
... or curve crossings in molecular reaction dynamics. In contrast, non–adiabatic methods take into account the fact that the electronic motions cannot be rigorously separated from nuclear motions. Nuclear motions can cause the ...
... or curve crossings in molecular reaction dynamics. In contrast, non–adiabatic methods take into account the fact that the electronic motions cannot be rigorously separated from nuclear motions. Nuclear motions can cause the ...
effect of electron-electron correlation on the nonsequential
... processes among various intense laser induced phenomena. At the same time, it is one of the most challenging problems in atomic and optical physics. It has been, and still is the subject of many investigations, both theoretical and experimental [8, 9, 10, 11]. But, in spite of this, the ionization m ...
... processes among various intense laser induced phenomena. At the same time, it is one of the most challenging problems in atomic and optical physics. It has been, and still is the subject of many investigations, both theoretical and experimental [8, 9, 10, 11]. But, in spite of this, the ionization m ...
Kondo Model for the ‘‘0.7 Anomaly’’ in Transport through a... * Kenji Hirose, Yigal Meir, and Ned S. Wingreen
... [11], the conductance is no longer monotonically increasing with Fermi energy "F : the energy denominator causes the J1 contribution to G2 to decrease, and this is no longer compensated by an increase of G3 . Because of shortcomings of perturbation theory the conductance at large magnetic field re ...
... [11], the conductance is no longer monotonically increasing with Fermi energy "F : the energy denominator causes the J1 contribution to G2 to decrease, and this is no longer compensated by an increase of G3 . Because of shortcomings of perturbation theory the conductance at large magnetic field re ...
New Concepts in Inverse Quantum Chemistry - ETH E
... In this design procedure, we rely on density functional theory (DFT), which is the only current quantum chemical theory capable of treating relatively large systems at acceptable computational cost. The fact that the accuracy of a given density functional for a particular molecular system cannot be ...
... In this design procedure, we rely on density functional theory (DFT), which is the only current quantum chemical theory capable of treating relatively large systems at acceptable computational cost. The fact that the accuracy of a given density functional for a particular molecular system cannot be ...
Spin and photophysics of carbon-antisite potential quantum bit Linköping University Post Print
... optically detected magnetic resonance (ODMR) signal of the NV center. Yet, the notion of defect quantum bits is not limited to diamond and the NV center. Given the fascinating potential of the defect spin and photo physics it is pivotal to investigate other semicondcutor materials and defects in thi ...
... optically detected magnetic resonance (ODMR) signal of the NV center. Yet, the notion of defect quantum bits is not limited to diamond and the NV center. Given the fascinating potential of the defect spin and photo physics it is pivotal to investigate other semicondcutor materials and defects in thi ...
Sample pages 1 PDF
... solved analytically for systems in which three or more distinct masses interact. This three-body problem is not unique to quantum mechanics but is a classic problem in analytical physics. As described in Sect. 1.3, Poincaré proved that there are very few classical mechanics problems for which the eq ...
... solved analytically for systems in which three or more distinct masses interact. This three-body problem is not unique to quantum mechanics but is a classic problem in analytical physics. As described in Sect. 1.3, Poincaré proved that there are very few classical mechanics problems for which the eq ...
Modelling the Role of Charge in Atmospheric Particle
... University of Helsinki, 2015 Abstract New particle formation is an important process in the atmosphere. As ions are constantly produced in the atmosphere, the behaviour and role of charged particles in atmospheric processes needs to be understood. In order to gain insight on the role of charge in at ...
... University of Helsinki, 2015 Abstract New particle formation is an important process in the atmosphere. As ions are constantly produced in the atmosphere, the behaviour and role of charged particles in atmospheric processes needs to be understood. In order to gain insight on the role of charge in at ...
Theoretical methods that help understanding the structure and
... • The fundamental laws necessary for the mathematical treatment of a large part of physics and the whole chemistry are thus completely known, and the difficulty lies only in the fact that application of these laws leads to equations that are too complex to be solved. For many, this statement represe ...
... • The fundamental laws necessary for the mathematical treatment of a large part of physics and the whole chemistry are thus completely known, and the difficulty lies only in the fact that application of these laws leads to equations that are too complex to be solved. For many, this statement represe ...
Magnetism: Models and Mechanisms - cond
... The Hamiltonian (6) can, for a specific system, be quite complicated, and might include longrange exchange interactions or anisotropic terms. Nevertheless, it represents a huge simplification compared to the unsolvable many-body problem described by (5), since, at least within very good approximated ...
... The Hamiltonian (6) can, for a specific system, be quite complicated, and might include longrange exchange interactions or anisotropic terms. Nevertheless, it represents a huge simplification compared to the unsolvable many-body problem described by (5), since, at least within very good approximated ...
ECE2 The Second Paradigm Shift Chapter Five
... anomalous Zeeman effect as discussed later in this chapter. In UFT333 it is shown that the ECE2 hamiltonian can be quantized using at least four different classification schemes, each leading to different spectral results. The method used by Dirac is a subjective choice of approximation. The schemes ...
... anomalous Zeeman effect as discussed later in this chapter. In UFT333 it is shown that the ECE2 hamiltonian can be quantized using at least four different classification schemes, each leading to different spectral results. The method used by Dirac is a subjective choice of approximation. The schemes ...
Excited states from time-dependent density functional theory
... properties of large molecules, because it replaces the interacting many-electron problem with an effective singleparticle problem that can be solved much more quickly. It is based on rigorous theorems[1, 2, 4] and a hierarchy of increasingly accurate approximations, such as the local density approxi ...
... properties of large molecules, because it replaces the interacting many-electron problem with an effective singleparticle problem that can be solved much more quickly. It is based on rigorous theorems[1, 2, 4] and a hierarchy of increasingly accurate approximations, such as the local density approxi ...
Electronic Structure of Clusters and Nanocrystals
... to obtain a correct Hartree-Fock energy. The Hartree-Fock equation is an approximate solution to the true ground state many body wave functions. Terms not included in the Hartree-Fock energy are referred to as correlation contributions. One definition for the correlation energy, Ecorr is to write it ...
... to obtain a correct Hartree-Fock energy. The Hartree-Fock equation is an approximate solution to the true ground state many body wave functions. Terms not included in the Hartree-Fock energy are referred to as correlation contributions. One definition for the correlation energy, Ecorr is to write it ...
Overview Density functional calculations of NMR chemical shifts and
... shift of light ligands can be calculated quite successfully while the NMR of the heavy nucleus proper remains inaccessible. They were further able to calculate spinorbit eects by using ®nite perturbation theory [69±71]. Schreckenbach and Ziegler [24, 25] used a Pauli-type [72] relativistic Hamilton ...
... shift of light ligands can be calculated quite successfully while the NMR of the heavy nucleus proper remains inaccessible. They were further able to calculate spinorbit eects by using ®nite perturbation theory [69±71]. Schreckenbach and Ziegler [24, 25] used a Pauli-type [72] relativistic Hamilton ...
Spin-orbit coupling in superconductor-normal metal
... The spin-orbit (SO) coupling gives rise to a large splitting of the subband energy levels in semiconducting heterostructures. Both theoretical and experimental interest towards SO interactions in superconductors and superconducting heterostructures has been on the rise due to new experimental findin ...
... The spin-orbit (SO) coupling gives rise to a large splitting of the subband energy levels in semiconducting heterostructures. Both theoretical and experimental interest towards SO interactions in superconductors and superconducting heterostructures has been on the rise due to new experimental findin ...
CPMC-Lab Computer Physics Communications calculations
... 0010-4655/© 2014 Elsevier B.V. All rights reserved. ...
... 0010-4655/© 2014 Elsevier B.V. All rights reserved. ...
Excited state entanglement - FaMAF
... entanglement near a quantum phase transition [14, 15]. Using the von Neumann entropy as the entanglement measure we found that the spherical helium’s ground-state entanglement is discontinuous at the ionization point. It is well known from critical phenomena theory that the critical exponents of phy ...
... entanglement near a quantum phase transition [14, 15]. Using the von Neumann entropy as the entanglement measure we found that the spherical helium’s ground-state entanglement is discontinuous at the ionization point. It is well known from critical phenomena theory that the critical exponents of phy ...
Spatial ordering of charge and spin in quasi-one
... bitals. Spatial single-electron wave functions have been obtained by numerical diagonalization of the finite-difference version of the single-electron one-dimensional Hamiltonian (4) on a mesh of points. In construction of the Slater determinants with required spin and parity symmetries we use the s ...
... bitals. Spatial single-electron wave functions have been obtained by numerical diagonalization of the finite-difference version of the single-electron one-dimensional Hamiltonian (4) on a mesh of points. In construction of the Slater determinants with required spin and parity symmetries we use the s ...
Electron momentum spectroscopy study on valence electronic
... (THFA) or the target Kohn–Sham approximation (TKSA), the differential EMS cross sections for randomly oriented molecules at gas phase are given by [19,20] ...
... (THFA) or the target Kohn–Sham approximation (TKSA), the differential EMS cross sections for randomly oriented molecules at gas phase are given by [19,20] ...
Few-electron quantum dots
... structures, GaAs without indium was used as the well material [15, 16]. The lowest state in the well is then above the Fermi level of the contacts. It is then necessary to apply a large Vsd to force electrons into the well and to obtain a current flow. From these materials twoterminal [15] as well a ...
... structures, GaAs without indium was used as the well material [15, 16]. The lowest state in the well is then above the Fermi level of the contacts. It is then necessary to apply a large Vsd to force electrons into the well and to obtain a current flow. From these materials twoterminal [15] as well a ...
1. Structure of Matter
... of these is the Balmer series, which lies mostly in the visible region of the spectrum. The Lyman lines are in the ultraviolet, while the other series lie in the infrared. The lines in each series crowd together as they converge toward the series limit which corresponds to ionization of the atom and ...
... of these is the Balmer series, which lies mostly in the visible region of the spectrum. The Lyman lines are in the ultraviolet, while the other series lie in the infrared. The lines in each series crowd together as they converge toward the series limit which corresponds to ionization of the atom and ...
Quantum Chemistry Methods
... Wave function based methods The first and most relevant ab initio method is the Hartree-Fock theory, which was first introduced in 1927 by D.R. Hartree. The procedure, which he called self-consistent field (SCF), is used to calculate approximate wavefunctions and energies for atoms and ions. The ...
... Wave function based methods The first and most relevant ab initio method is the Hartree-Fock theory, which was first introduced in 1927 by D.R. Hartree. The procedure, which he called self-consistent field (SCF), is used to calculate approximate wavefunctions and energies for atoms and ions. The ...
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... Vibrational spectroscopy is one of the most powerful and widely used tools in modern materials research. Quantum chemical calculations predicting harmonic frequencies and spectral intensities are essential when interpreting experimental spectra, particularly for large molecules where the high densit ...
... Vibrational spectroscopy is one of the most powerful and widely used tools in modern materials research. Quantum chemical calculations predicting harmonic frequencies and spectral intensities are essential when interpreting experimental spectra, particularly for large molecules where the high densit ...