Beijing Aerospace System Engineering Institute of China Academy of Launch Vehicle Technology (CALT) declared recently that theinstitute has set up a laboratory whichwould operate a newly
The rapid development of science and technology calls for an urgent need to systemize the studies in a certain field on the basis of a common target. A case in point was the research and development of atomic bombs th...The rapid development of science and technology calls for an urgent need to systemize the studies in a certain field on the basis of a common target. A case in point was the research and development of atomic bombs that was based on the latest development in many fields.展开更多
Density Functional Theory is one of themost widely used theoretical approaches for the calculation of properties of materials,but the systematic development of new functionals with controllable accuracy is an ongoing ...Density Functional Theory is one of themost widely used theoretical approaches for the calculation of properties of materials,but the systematic development of new functionals with controllable accuracy is an ongoing challenge.We propose to use perturbation theory around the homogeneous electron gas in a way that is optimized using physical insight,and to combine it with the recently developed connector approach in order to satisfy an exact limit.In this way,we develop an explicit non-local density functional for the Kohn-Sham exchange correlation potential.First results for the selfconsistently calculated charge density and potential for three prototype materials demonstrate which accuracy can be reached for the charge density,confirm the systematicity of the approach,and suggest directions for further improvement.展开更多
文摘Beijing Aerospace System Engineering Institute of China Academy of Launch Vehicle Technology (CALT) declared recently that theinstitute has set up a laboratory whichwould operate a newly
文摘The rapid development of science and technology calls for an urgent need to systemize the studies in a certain field on the basis of a common target. A case in point was the research and development of atomic bombs that was based on the latest development in many fields.
文摘Density Functional Theory is one of themost widely used theoretical approaches for the calculation of properties of materials,but the systematic development of new functionals with controllable accuracy is an ongoing challenge.We propose to use perturbation theory around the homogeneous electron gas in a way that is optimized using physical insight,and to combine it with the recently developed connector approach in order to satisfy an exact limit.In this way,we develop an explicit non-local density functional for the Kohn-Sham exchange correlation potential.First results for the selfconsistently calculated charge density and potential for three prototype materials demonstrate which accuracy can be reached for the charge density,confirm the systematicity of the approach,and suggest directions for further improvement.
