<p>In this paper, we present a completely rigorous formulation of Kohn–Sham density functional theory for spinless fermions living in one-dimensional space. More precisely, we consider Schrödinger operators of the form <Equation ID="Equ64"> <EquationSource Format="TEX">\(\begin{aligned} H_N(v,w) = -\Delta + \sum _{i\ne j}^N w(x_i,x_j) + \sum _{j=1}^N v(x_i) \quad \hbox {acting on }\bigwedge ^N \textrm{L}^2([0,1]), \end{aligned}\)</EquationSource> <EquationSource Format="MATHML"><math display="block"> <mrow> <mtable> <mtr> <mtd columnalign="right"> <mrow> <msub> <mi>H</mi> <mi>N</mi> </msub> <mrow> <mo stretchy="false">(</mo> <mi>v</mi> <mo>,</mo> <mi>w</mi> <mo stretchy="false">)</mo> </mrow> <mo>=</mo> <mo>-</mo> <mi mathvariant="normal">Δ</mi> <mo>+</mo> <munderover> <mo>∑</mo> <mrow> <mi>i</mi> <mo>≠</mo> <mi>j</mi> </mrow> <mi>N</mi> </munderover> <mi>w</mi> <mrow> <mo stretchy="false">(</mo> <msub> <mi>x</mi> <mi>i</mi> </msub> <mo>,</mo> <msub> <mi>x</mi> <mi>j</mi> </msub> <mo stretchy="false">)</mo> </mrow> <mo>+</mo> <munderover> <mo>∑</mo> <mrow> <mi>j</mi> <mo>=</mo> <mn>1</mn> </mrow> <mi>N</mi> </munderover> <mi>v</mi> <mrow> <mo stretchy="false">(</mo> <msub> <mi>x</mi> <mi>i</mi> </msub> <mo stretchy="false">)</mo> </mrow> <mspace width="1em" /> <mtext>acting on</mtext> <mspace width="0.333333em" /> <mover> <mo>⋀</mo> <mi>N</mi> </mover> <msup> <mtext>L</mtext> <mn>2</mn> </msup> <mrow> <mo stretchy="false">(</mo> <mrow> <mo stretchy="false">[</mo> <mn>0</mn> <mo>,</mo> <mn>1</mn> <mo stretchy="false">]</mo> </mrow> <mo stretchy="false">)</mo> </mrow> <mo>,</mo> </mrow> </mtd> </mtr> </mtable> </mrow> </math></EquationSource> </Equation>where the external and interaction potentials <i>v</i> and <i>w</i> belong to a suitable class of distributions. In this setting, we obtain a complete characterization of the set of pure-state <i>v</i>-representable densities on the interval. Then, we prove a Hohenberg–Kohn theorem that applies to the class of distributional potentials studied here. Lastly, we establish the differentiability of the exchange-correlation functional and therefore the existence of a unique exchange-correlation potential. We then combine these results to provide a rigorous formulation of the Kohn–Sham scheme. In particular, these results show that the Kohn–Sham scheme is rigorously exact in this setting.</p>

错误:搜索内容不能为空,请输入英文关键词
错误:关键词超出字数限制,请精简
高级检索

A rigorous formulation of density functional theory for spinless fermions in one dimension

  • Thiago Carvalho Corso

摘要

In this paper, we present a completely rigorous formulation of Kohn–Sham density functional theory for spinless fermions living in one-dimensional space. More precisely, we consider Schrödinger operators of the form \(\begin{aligned} H_N(v,w) = -\Delta + \sum _{i\ne j}^N w(x_i,x_j) + \sum _{j=1}^N v(x_i) \quad \hbox {acting on }\bigwedge ^N \textrm{L}^2([0,1]), \end{aligned}\) H N ( v , w ) = - Δ + i j N w ( x i , x j ) + j = 1 N v ( x i ) acting on N L 2 ( [ 0 , 1 ] ) , where the external and interaction potentials v and w belong to a suitable class of distributions. In this setting, we obtain a complete characterization of the set of pure-state v-representable densities on the interval. Then, we prove a Hohenberg–Kohn theorem that applies to the class of distributional potentials studied here. Lastly, we establish the differentiability of the exchange-correlation functional and therefore the existence of a unique exchange-correlation potential. We then combine these results to provide a rigorous formulation of the Kohn–Sham scheme. In particular, these results show that the Kohn–Sham scheme is rigorously exact in this setting.