In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potentia...In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potential depends on the density only,the individual parts,the Pauli kinetic energy and the exchange-correlation energy,however,are orbital dependent and as such mutually influence each other.The numerical investigation is performed for the orbital-based non-interacting Kohn-Sham system in order to avoid additional effects due to further approximations of the kinetic energy.The numerical influence of the exchange-correlation functional on the non-interacting kinetic energy is shown to be of the orderof a few Hartrees.For chemical purposes,however,the energetic performance as a function of the nuclear coordinates is much more important than total energies.Therefore,the effect on the bond dissociation curve was studied exemplarily for the carbon monoxide.The data reveals that,the mutual influence between the exchange-correlation functional and the kinetic energy has a significant influence on bond dissociation energies and bond distances.Therefore,the effect of the exchange-correlation treatment must be considered in the design of orbital-free density functional approximations for the kinetic energy.展开更多
Parametric instabilities induced by the nonlinear interaction between high frequency quantum Langmuir waves and low frequency quantum ion-acoustic waves in quantum plasmas with the electron exchange-correlation effect...Parametric instabilities induced by the nonlinear interaction between high frequency quantum Langmuir waves and low frequency quantum ion-acoustic waves in quantum plasmas with the electron exchange-correlation effects are presented.By using the quantum hydrodynamic equations with the electron exchange-correlation correction,we obtain an effective quantum Zaharov model,which is then used to derive the modified dispersion relations and the growth rates of the decay and four-wave instabilities.The influences of the electron exchange-correlation effects and the quantum effects on the existence of quantum Langmuir waves and the parametric instabilities are discussed in detail.It is shown that the electron exchange-correlation effects and quantum effects are strongly coupled.The quantum Langmuir wave can propagate in quantum plasmas only when the electron exchange-correlation effects and the quantum effects satisfy a certain condition.The electron exchange-correlation effects tend to enhance the parametric instabilities,while quantum effects suppress the instabilities.展开更多
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies prov...Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.展开更多
This paper presents calculating results of the two-dimensional electron gas (2DEG) distributions in AlGaN/GaN material system by solving the Schroedinger and Poisson equations self-consistently. Due to high 2DEG den...This paper presents calculating results of the two-dimensional electron gas (2DEG) distributions in AlGaN/GaN material system by solving the Schroedinger and Poisson equations self-consistently. Due to high 2DEG density in the AlGaN/GaN heterojunction interface, the exchange correlation potential should be considered among the potential energy item of Schroedinger equation. Analysis of the exchange correlation potential is given. The dependencies of the conduction band edge, 2DEG density on the Al mole fraction are presented. The polarization fields have strong influence on 2DEG density in the AlGaN/GaN heterojunction, so the dependency of the conduction band edge on the polarization is also given.展开更多
A spin-dependent quantum trajectory methodology is outlined which achieves electron exchangecorrelation on an ab initio basis. The methodology is intended to give workers in electronic structure the same computational...A spin-dependent quantum trajectory methodology is outlined which achieves electron exchangecorrelation on an ab initio basis. The methodology is intended to give workers in electronic structure the same computational capability which has been available for decades in classical dynamics.展开更多
We introduce a formal definition of a non local functional and show that the non local exchange-correlation potential functional, derived within Density-Functional Theory, is non local in the space of electronic densi...We introduce a formal definition of a non local functional and show that the non local exchange-correlation potential functional, derived within Density-Functional Theory, is non local in the space of electronic densities. A previously developed non local exchange-correlation potential term, is introduced to approach the exact density-functional potential. With this approach, the electronic structure of the graphene surface and the tyrosine amino acid are calculated.展开更多
基金The project was supported by the Fund for Scientific Research in Flanders (FWO-Vlaanderen) for Research Grant G021115N.
文摘In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potential depends on the density only,the individual parts,the Pauli kinetic energy and the exchange-correlation energy,however,are orbital dependent and as such mutually influence each other.The numerical investigation is performed for the orbital-based non-interacting Kohn-Sham system in order to avoid additional effects due to further approximations of the kinetic energy.The numerical influence of the exchange-correlation functional on the non-interacting kinetic energy is shown to be of the orderof a few Hartrees.For chemical purposes,however,the energetic performance as a function of the nuclear coordinates is much more important than total energies.Therefore,the effect on the bond dissociation curve was studied exemplarily for the carbon monoxide.The data reveals that,the mutual influence between the exchange-correlation functional and the kinetic energy has a significant influence on bond dissociation energies and bond distances.Therefore,the effect of the exchange-correlation treatment must be considered in the design of orbital-free density functional approximations for the kinetic energy.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10975114)the Foundation for the Creation of Science and Technology of the Northwest Normal University of China (Grant No. NWNU-KJCXGC-03-48)
文摘Parametric instabilities induced by the nonlinear interaction between high frequency quantum Langmuir waves and low frequency quantum ion-acoustic waves in quantum plasmas with the electron exchange-correlation effects are presented.By using the quantum hydrodynamic equations with the electron exchange-correlation correction,we obtain an effective quantum Zaharov model,which is then used to derive the modified dispersion relations and the growth rates of the decay and four-wave instabilities.The influences of the electron exchange-correlation effects and the quantum effects on the existence of quantum Langmuir waves and the parametric instabilities are discussed in detail.It is shown that the electron exchange-correlation effects and quantum effects are strongly coupled.The quantum Langmuir wave can propagate in quantum plasmas only when the electron exchange-correlation effects and the quantum effects satisfy a certain condition.The electron exchange-correlation effects tend to enhance the parametric instabilities,while quantum effects suppress the instabilities.
文摘Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.
基金Project supported by the Foundation of Hebei Education Department, China (Grant No 2003130)
文摘This paper presents calculating results of the two-dimensional electron gas (2DEG) distributions in AlGaN/GaN material system by solving the Schroedinger and Poisson equations self-consistently. Due to high 2DEG density in the AlGaN/GaN heterojunction interface, the exchange correlation potential should be considered among the potential energy item of Schroedinger equation. Analysis of the exchange correlation potential is given. The dependencies of the conduction band edge, 2DEG density on the Al mole fraction are presented. The polarization fields have strong influence on 2DEG density in the AlGaN/GaN heterojunction, so the dependency of the conduction band edge on the polarization is also given.
文摘A spin-dependent quantum trajectory methodology is outlined which achieves electron exchangecorrelation on an ab initio basis. The methodology is intended to give workers in electronic structure the same computational capability which has been available for decades in classical dynamics.
文摘We introduce a formal definition of a non local functional and show that the non local exchange-correlation potential functional, derived within Density-Functional Theory, is non local in the space of electronic densities. A previously developed non local exchange-correlation potential term, is introduced to approach the exact density-functional potential. With this approach, the electronic structure of the graphene surface and the tyrosine amino acid are calculated.