نتایج جستجو برای: density functional theory method
تعداد نتایج: 3067115 فیلتر نتایج به سال:
Current-spin-density-functional theory CSDFT provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin and orbital degrees of freedom. Unlike in the usual spindensity-functional theory, approximations to the exchange-correlation energy based on the model of the uniform electron gas face problems in practical applications. In this work, exp...
In this paper, some of the electronic and structural properties of UY2(Y=Ga,Ge) compounds are investigated. The calculations was conducted using the pseudopotential method based on the density functional theory with PWscf code.. The exchange function is a correlation between GGA.PBE and LDA. The increase in pressure also leads to positive changes in the enthalpy of the system, which indicates t...
The (extended) lowest order constrained variational ((E) LOCV) method was used to calculate the ground state energy of liquid helium 3 (3He) droplets at zero temperature. Different types of density distribution profiles, such as the Gaussian, the Quasi-Gaussian and the Woods-Saxon were used. It was shown that at least, on average, near 20 3He atoms are needed to get the bound state for 3He liq...
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