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Write $\Phi \alpha ={\sum }_i{\alpha }_i\varphi (X_i)$. By the definition of the kernel matrix,andThe irrelevant positive factor $1/n$ gives exactly the stated constrained optimization.

Let $K{v}_1={\lambda }_1{v}_1$, where ${\lambda }_1>0$ is the largest eigenvalue and $\Vert v_1{\Vert }_2=1$. The generalized Rayleigh quotient is maximized byup to sign and addition of a vector in $\ker K$, which does not change $\hat{u}=\Phi \hat{\alpha }$. Repeated leading eigenvectors give further principal directions.

For $\varphi (x)=x$ and centered data, the objective is the Rayleigh quotientThis is the first-direction optimization in principal component analysis. Therefore $\hat{u}$ is any unit eigenvector of the sample covariance matrix $S$ corresponding to its largest eigenvalue.

For any nonzero state, the Rayleigh quotient isExpand $|\psi ⟩={\sum }_n{c}_n|{\psi }_n⟩$ in normalized energy eigenstates. ThenBecause the ground state is unique, equality holds exactly when all coefficients except $c_0$ vanish. Thus the Rayleigh-Ritz variational principle gives its minimum at the ray of $|{\psi }_0⟩$.

For the proposed exact state, write $\tilde{\psi }=e^{-\beta x^n}$. Its logarithmic derivatives giveThe stationary Schrödinger equation, after multiplication by $2m/{\hslash }^2$, isMatching the highest power requires $2n-2=6$, so $n=4$, and cancellation of $x^6$ requires $16{\beta }^2=1$. Normalizability selects $\beta =1/4$. Then $12\beta =3$ also cancels the quadratic term, leaving $\epsilon =2$. ThereforeThis is the exact ground state of a solvable sextic potential candidate $e^{-x^4/4}$.

For the Gaussian trial state ${\psi }_{\alpha }=e^{-\alpha x^2/2}$, normalization cancels from the quotient. With respect to the probability density proportional to $e^{-\alpha x^2}$,HenceThe stationary equation isWriting $z={\alpha }^2$, the quadratic has exactly one positive root,Since the quotient tends to infinity as $\alpha \downarrow 0$ or $\alpha \to \infty$, this is the unique global minimizer. ThusUsing the stationary equation to replace $15/(8{\alpha }_{\ast }^3)$ by ${\alpha }_{\ast }/6+1/(2{\alpha }_{\ast })$ gives the best estimateThis is the Gaussian variational estimate for a solvable sextic potential.

The exact eigenfunction $e^{-x^4/4}$ is positive and has no nodes. The nodeless theorem for a one-dimensional ground state therefore identifies it as the true ground state, with dimensionless energy $2$. The variational value is consistent: since ${\alpha }_{\ast }^2>3/2$,so $E_0^{\ast }>{\hslash }^2/m=E_0$, as every trial-state upper bound must satisfy.

For a nonzero real vector $x$, the Rayleigh quotient of the matrix $A$ isThe Rayleigh quotient iteration starts from a unit vector $v_0$. Given $v_k$, compute the shiftsolve the linear systemand normalize in the Euclidean norm:The next eigenvalue estimate is ${\mu }_{k+1}=R_A(v_{k+1})$. The process stops when the eigenpair residual is sufficiently small.

Multiplyby $\hat{w}$ and integrate from the rigid bottom to an upper endpoint $z$ at which $\hat{w}{\hat{w}}_z=0$. The bottom term also vanishes because $\hat{w}(0)=0$. Integration by parts givesTherefore the horizontal wavenumber has the Rayleigh quotientFor a trapped wave the upper endpoint may be taken to infinity because the eigenfunction decays.

LetBecause the Rayleigh quotient is stationary with respect to first-order changes of its eigenfunction, only the explicit dependence of $l^2$ on $c=\omega /k$ contributes when the quotient is differentiated. ThuswhereIt follows thatSince $\omega =kc$, the horizontal group velocity is

For a stationary ridge wave, $c=0$. Assume $\overline{u}>0$, so downstream is the positive $x$ direction. The stated inequality isThe denominator in the group-velocity formula is then positive, andThe atmospheric internal gravity waves generated by the ridge consequently carry their wave packet downstream.

The real spectral theorem states that a symmetric matrix has an orthonormal basis of real eigenvectors, and hence is a diagonalisable matrix. Here is a proof in this setting.

For $n\ge 1$, the quadratic form $q(x)=x^{T}Ax$ attains a maximum on the unit sphere, by compactness and the extreme value theorem. Choose a unit maximizer $u$ and put $\lambda =u^{T}Au$. For any $w\perp u$, the Rayleigh quotient along $u+tw$ has a maximum at $t=0$, soThe last equality uses $A=A^T$ and $u^{T}w=0$. Thus $Au$ is orthogonal to every $w\perp u$, so $Au=\lambda u$.

The orthogonal complement $u^{\perp }$ is an invariant subspace, because for $x\perp u$,The restriction of $A$ to $u^{\perp }$ is again symmetric with respect to the induced inner product. By mathematical induction on dimension, it has an orthonormal basis of eigenvectors; adjoining $u$ gives one for ${\mathbb{R}}^n$. If $Q$ has those basis vectors as columns, then $Q^{T}AQ$ is a real diagonal matrix and $Q^{-1}=Q^T$.

Variational formulation. Take real $p,q,w$ with $p,w>0$ in the interval, and impose homogeneous Dirichlet boundary conditions, or other suitable conditions that cancel the boundary terms. The functionalhas Euler-Lagrange equationwhich is equivalent to $-(p{y}^{\prime }{)}^{\prime }+qy-\lambda wy=0$. The same construction is constrained stationarity of the energy $\int [p(y^{\prime }{)}^2+q{y}^2]$ subject to $\int w{y}^2=1$, with $\lambda$ a Lagrange multiplier. For fixed zero endpoint values, the variation vanishes at both ends; homogeneous zero-flux conditions also cancel the boundary term $[2p{y}^{\prime }\delta y{]}_a^b$.

Multiplying the differential equation by $y$ and using integration by parts gives the Rayleigh quotientFor a nonzero admissible trial function, $R[y]\ge {\lambda }_0$ by the Rayleigh-Ritz variational principle. The Rayleigh-Ritz method chooses trial functions satisfying the endpoint conditions, often with adjustable coefficients, and minimizes this quotient over that trial family. Expanding $y=\sum c_n{y}_n$ in a normalized eigenbasis shows why the lower bound holds: $R[y]=\sum {\lambda }_n{c}_n^2/\sum c_n^2$, a weighted average of eigenvalues no smaller than the least one.

Radial quadratic trial. The radial problem becomeswhere the printed endpoint notation $y$ refers to $\psi$. Thus $p=w=r^2$ and $q=0$. At the origin the vanishing $r^2$ and regularity of $\psi$ make the boundary term vanish; the weight must be retained in both numerator and denominator.

For a quadratic $\psi =A+Br+C{r}^2$, the derivative condition sets $B=0$ and the outer condition gives $C=-A$. Overall amplitude cancels in the Rayleigh quotient, so take $\tilde{\psi }=1-r^2$. ThenwhileConsequently

Why the estimate is higher. For a regular radial function put $u=r\psi$. Then $u(0)=u(1)=0$, and direct differentiation transforms the equation to $u^{\prime \prime }+\lambda u=0$. Its first mode is $u=\sin (\pi r)$, corresponding to $\psi =\sin (\pi r)/r$ with its continuous value at the origin. Thus ${\lambda }_0={\pi }^2$. The quadratic trial is not proportional to that Spherical Bessel function, so it has nonzero components in higher modes. Its Rayleigh quotient is therefore strictly larger than ${\pi }^2$, in agreement with $21/2>{\pi }^2$.

Tensor transformation. Under an orthogonal transformation $R$, the magnetic moment and magnetic field intensity have transformed components $M^{\prime }=RM$, $H^{\prime }=RH$ for a proper rotation. The physical relation $M=\chi H$ must retain its form, giving $RM={\chi }^{\prime }RH$, henceThis is precisely the law for a Cartesian second-rank tensor. Both magnetic quantities are axial vectors; under reflections they each acquire the same determinant sign, which cancels from the transformation of the magnetic susceptibility tensor.

Parallel directions. The condition $M=\lambda H$ is the eigenvalue equation $\chi H=\lambda H$. For the matrix in the paper, expansion of $\det (\chi -\lambda I)$ givesSolving the three resulting homogeneous systems givesThe three directions are mutually orthogonal. For the zero eigenvalue, the induced magnetic moment is zero: the proportionality equation still holds with factor zero, though there is then no nonzero moment direction to assign.

Energy extrema. The stipulated energy is $\mathcal{E}=H^T\chi H$. At fixed $H^{T}H=H_0^2>0$, a Lagrange multiplier calculation givesbecause $\chi$ is a real symmetric matrix. Thus all stationary directions are the eigenvectors, for which $M=\lambda H$. Equivalently write $H=q_0{e}_0+q_1{e}_1+q_6{e}_6$; thenThe Rayleigh quotient immediately givesThe intermediate direction $e_1$ is stationary with $\mathcal{E}=H_0^2$ but is not an extremum on the sphere. At the minimum $M=0$, so the precise extremum condition is proportionality, including a vanishing proportionality factor.

Constant-energy surface. In the original field components,For a fixed positive value $E$, $q_0$ is unrestricted and the cross-section satisfies $q_1^2/E+q_6^2/(E/6)=1$. The surface is therefore an elliptic cylinder, with axis along $(1,-1,2)$ and transverse semiaxes $\sqrt{E}$ along $e_1$ and $\sqrt{E/6}$ along $e_6$. This is an example of level sets of a positive semidefinite quadratic form. At $E=0$ the surface degenerates to the axis line; no negative-energy level exists.

Assume the regular real Sturm-Liouville problem, with $p,w>0$, ordered eigenvalues ${\lambda }_0<{\lambda }_1<\cdots$, and real orthonormal eigenfunctions in the weighted inner productThe Rayleigh quotient for an admissible trial function isThe second expression follows by integration by parts. It is the quantity used in the Rayleigh-Ritz method.

For $\tilde{y}=y_0+{\sum }_{n\ge 1}{a}_n{y}_n$, orthonormality eliminates every cross-term in the denominator:Applying $\mathcal{L}$ to the eigenfunction expansion and using the same orthogonality in the numerator givesHence, whenever the trial function has finite energy,Put $S=\sum a_n^2$ and $\Delta =\sum a_n^2({\lambda }_n-{\lambda }_0)$. The exact error and its expansion areIn particular, under a common small scaling $a_n=\epsilon b_n$ with fixed finite sums $\sum b_n^2$ and $\sum b_n^2({\lambda }_n-{\lambda }_0)$,The fourth-order remainder includes mixed products $a_n^2{a}_j^2$, not just individual fourth powers.

Error comparison and sign. Since $\Vert y_0{\Vert }_w=1$, the relative weighted norm error of the supplied trial function isFor ${\lambda }_0\ne 0$, the relative eigenvalue error is $\Delta /(|{\lambda }_0|(1+S))=O({\epsilon }^2)$. Thus the Rayleigh quotient has a second-order error for a first-order error in the trial eigenfunction, provided the energy-weighted coefficient sum is controlled. Small weighted norm error alone does not control arbitrarily high-frequency contamination, because ${\lambda }_n$ can grow without bound. If ${\lambda }_0=0$, an absolute error must replace the undefined relative one.

Finally every summand of $\Delta$ is nonnegative. Thuswith strict inequality whenever some $a_n\ne 0$. This is the upper-bound property of the Rayleigh-Ritz variational principle for the lowest eigenvalue.

Choose homogeneous Dirichlet boundary conditions, $y(a)=y(b)=0$, and nonzero admissible functions with finite $F$ and positive $G$. Variations obey the same zero endpoint values. At a stationary Rayleigh quotient, set $\lambda =F[y]/G[y]$. ThenThe boundary term vanishes, and the fundamental lemma of the calculus of variations gives the Sturm-Liouville equation $-(p{y}^{\prime }{)}^{\prime }+qy=\lambda wy$. Thus stationary functions are eigenfunctions. Conversely, multiply that equation by $y$ and integrate by parts to obtain $F=\lambda G$; its first variation then vanishes by the same calculation. This proves that stationary values are the corresponding eigenvalues. Homogeneous Neumann boundary conditions also make the displayed boundary terms vanish; general Robin boundary conditions can require a boundary contribution to the quadratic form.

For $p=1$, $q=0$, $w=x$ on $(0,\pi )$, the polynomial trial function $y=x(\pi -x)$ satisfies the endpoint conditions. Its Rayleigh quotient usesso the polynomial estimate is $\boxed{{\lambda }_{\mathrm{poly}}=20/{\pi }^3\simeq 0.64503}$. The trigonometric trial function $y=\sin x$ givesand hence $\boxed{{\lambda }_{\mathrm{trig}}=2/\pi \simeq 0.63662}$. Both are upper bounds on the lowest eigenvalue, by the Rayleigh-Ritz method; neither trial is an exact eigenfunction, so the inequalities are strict.

Their closeness has a useful explanation beyond their similar single-arch shapes. Both trial functions are symmetric under $x\mapsto \pi -x$, forcing ${\int }_0^{\pi }x{y}^{2}dx=(\pi /2){\int }_0^{\pi }{y}^{2}dx$. The reflection-symmetric trials for a linearly weighted Rayleigh quotient therefore reduce this problem to a constant multiple of the ordinary Dirichlet energy quotient. The sine is the best trial within this symmetric class, and the polynomial's value is only a factor $10/{\pi }^2\simeq 1.0132$ larger. The unrestricted lowest eigenfunction can be asymmetric because the weight $x$ is asymmetric.

For example, impose homogeneous Dirichlet boundary conditions $y(a)=y(b)=0$, and use variations vanishing there. Homogeneous Neumann boundary conditions $p{y}^{\prime }=0$ are another choice removing the boundary terms. Put $N[y]={\int }_a^b(p{y}^{\prime 2}+q{y}^2)dx$, $D[y]={\int }_a^{b}w{y}^{2}dx>0$, and $I=N/D$. At a stationary function let $\lambda =I[y]$. The quotient rule gives $\delta I=(\delta N-\lambda \delta D)/D$. After integration by parts, stationarity under every allowed variation givesso the fundamental lemma of the calculus of variations yields the stated Sturm-Liouville problem. Conversely an eigenfunction with those boundary conditions has $N=\lambda D$ and makes the quotient stationary. The lowest eigenvalue minimizes the Rayleigh quotient under the usual self-adjoint, lower-bounded hypotheses; higher eigenvalues are stationary values with orthogonality constraints when minimizing successively.

The hydrogen equation becomes $-(r^2{\psi }^{\prime }{)}^{\prime }-2r\psi =2E{r}^2\psi$. Its radial energy quotient is thereforeRegularity at zero and decay at infinity remove the boundary term $r^2\psi {\psi }^{\prime }$. The condition $\psi (0)=1$ fixes an arbitrary amplitude for these trial functions; it is not their three-dimensional probability normalization, which cancels from the quotient.

For $\psi =e^{-\alpha r}$, elementary exponential integrals give $\int r^2{\psi }^{2}dr=1/(4{\alpha }^3)$, $\int r^2{\psi }^{\prime 2}dr=1/(4\alpha )$, and $\int r{\psi }^{2}dr=1/(4{\alpha }^2)$. HenceFor the compactly supported linear trial for hydrogen, the norm, gradient and Coulomb integrals are ${\beta }^3/30$, $\beta /3$, and ${\beta }^2/12$, respectively. ThusThe derivative changes from negative to positive at four, so this is the minimum over positive $\beta$. The quantum variational principle gives upper bounds on the ground-state energy; the exponential trial is better, and in fact $e^{-r}$ satisfies the exact differential equation at $E=-1/2$. It is the nodeless hydrogen ground state in the given units. The linear trial is admissible for the energy quadratic form despite its derivative jump at $r=\beta$; it need not possess a classical second derivative at that point.

Introduce a Lagrange multiplier for the normalization and vary $J[y]={\int }_0^1[p(y^{\prime }{)}^2+q{y}^2-\lambda w{y}^2]dx$. With variation $\eta$ satisfying $\eta (1)=0$, integration by parts givesThe upper endpoint term vanishes, and the lower term vanishes because $p(0)=0$ with the stipulated regular differentiable behavior. More generally the natural endpoint condition is $p{y}^{\prime }\to 0$ there. The fundamental lemma of the calculus of variations gives $(p{y}^{\prime }{)}^{\prime }-qy+\lambda wy=0$, the stated Sturm-Liouville problem.

The Rayleigh-Ritz variational principle estimates the lowest eigenvalue by minimizing $R[y]=\int [p(y^{\prime }{)}^2+q{y}^2]dx/\int w{y}^{2}dx$ over an admissible finite-dimensional trial family. Restricting the family can only raise the minimum.

For the specific radial problem, $p=w=x$ and $q=0$. The trial $y=A(1-x^2)$ has ${\int }_0^{1}x{y}^{2}dx=A^2/6$. Normalization gives $\boxed{A=\sqrt{6}}$, with the negative sign an equivalent choice. The numerator is ${\int }_0^{1}x(2Ax{)}^{2}dx=A^2$, soThis is the quadratic case of the power-law variational bound for a circular membrane. The exact first eigenvalue $5.7815$ is smaller because the polynomial trial is not the exact Bessel function of the first kind eigenfunction. Expanding a trial in the exact orthonormal eigenbasis expresses its Rayleigh quotient as a weighted average of eigenvalues, so no admissible trial can lie below the lowest one.

Apply the Euler-Lagrange equation to the integrand of $F-\lambda G$, namely $p{y}^{\prime 2}-q{y}^2-\lambda r{y}^2$. With fixed zero endpoint values, it gives $(p{y}^{\prime }{)}^{\prime }+qy+\lambda ry=0$. Multiplying by $y$ and using integration by parts gives $F=\lambda G$, so each stationary Rayleigh quotient $F/G$ equals its eigenvalue.

In the half-line problem, $p=x$, $q=-x$, $r=1$, so the quotient is $R[y]={\int }_0^{\infty }x(y^{\prime 2}+y^2)dx/{\int }_0^{\infty }{y}^{2}dx$. For $y=e^{-\beta x}$, $\beta >0$, its numerator is $({\beta }^2+1)/(4{\beta }^2)$ and denominator $1/(2\beta )$. Hence $R=(\beta +{\beta }^{-1})/2$, minimized at $\beta =1$:For the compactly supported linear trial, $A>0$, the numerator is $A^2/2+A^4/12$ and denominator $A^3/3$. Thus $R=3/(2A)+A/4$, minimized at $A=\sqrt{6}$, givingThe derivative jump at the cutoff is allowed in the quadratic-form trial space of the Rayleigh-Ritz method: the trial is continuous and has finite form energy.

The exponential ground state of a linearly weighted Sturm-Liouville problem proves which estimate is best. Vanishing endpoint terms giveEquality occurs for $y=C{e}^{-x}$, which also satisfies the differential equation with $\lambda =1$. Thus the exponential trial gives the exact smallest eigenvalue, whereas the linear trial gives a larger upper bound. Finiteness at the singular endpoint supplies the regular branch with $xy{y}^{\prime }\to 0$; all the displayed trials have the required vanishing boundary terms.

For nonzero $y$ with $G[y]>0$, the first variation of the Rayleigh quotient under $y\mapsto y+\epsilon h$ isChoose fixed admissible homogeneous boundary conditions that make the variation boundary term vanish, such as zero endpoint values or zero endpoint derivatives. Compactly supported $h$ then show that a stationary function satisfies the Sturm-Liouville equation with $\lambda =\Lambda [y]$. Conversely an eigenfunction satisfying those admissible conditions makes the variation zero. Multiplying its differential equation by $y$ and integrating by parts givesso the stipulated energy boundary term yields $\Lambda [y]=\lambda$. The displayed energy condition alone is not a full specification of the admissible variations; it must be paired with boundary conditions for this variational equivalence.

For the final Dirichlet problem take the trial function $y=\sin x$, with $p=1,q=0,w=x$. ThenThe Rayleigh-Ritz variational principle makes this an upper bound for the lowest eigenvalue. It is strictly above the true value: equality would require $\sin x$ itself to be a lowest eigenfunction, but $y^{\prime \prime }+\lambda xy=(-1+\lambda x)\sin x$ cannot vanish throughout $(0,\pi )$ for a constant $\lambda$. ThereforeAlthough the weight vanishes at the left endpoint, it is positive in the interior and its weighted quadratic norm is positive for every nonzero admissible continuous function; this does not obstruct the stated Dirichlet variational comparison.

Introduce a Lagrange multiplier for the constraint $G=1$ and vary $F-\lambda G$ with $y\mapsto y+ϵ\eta$, where $\eta (a)=\eta (b)=0$. The first variation isThe fundamental lemma of the calculus of variations gives the Sturm-Liouville equation $-(p{y}^{\prime }{)}^{\prime }+qy=\lambda wy$. Multiplying by $y$, integrating by parts and using the endpoint conditions gives $F=\lambda G$. Therefore the normalization implies $\lambda =F$. Assume the coefficient and function regularity needed for these variations and integrations; the condition $w>0$ makes the constraint derivative nonzero at a normalized function.

For the radial problem, set $\sigma =r\psi$. A direct differentiation gives ${\sigma }^{\prime \prime }=r{\psi }^{\prime \prime }+2{\psi }^{\prime }$, soFinite $\psi (0)$ supplies the first boundary value. The Rayleigh quotient is $R[\sigma ]={\int }_0^1{\sigma }^{\prime 2}dr/{\int }_0^1{\sigma }^{2}dr$. For the two trials, ${\sigma }_1=r(1-r)$ and ${\sigma }_2=r(1-r^2)$, the numerator-denominator pairs are $(1/3,1/30)$ and $(4/5,8/105)$, respectively. HenceThe exact eigenvalues are $n^2{\pi }^2$, so $E_{\min }={\pi }^2\simeq 9.86960$. Both trials give upper bounds by the Rayleigh-Ritz variational principle, and the first estimate is more accurate, since it is smaller. Trial admissibility uses the Dirichlet energy form for $\sigma$; the first trial's nonzero radial derivative at the origin does not invalidate this variational calculation.

To improve, add independent trial functions and minimize the quotient over their span. Here merely combining the two supplied trials gives no improvement: their two-dimensional stiffness and mass matrices areThe lowest Ritz value is still ten. Instead add the symmetric quartic $\tau =r^2(1-r{)}^2$. On the span of ${\sigma }_1,\tau$, the generalized eigenvalue problem hasIts determinant is $(E^2-112E+1008)/529200$, so the least root givesThis is strictly better than both original estimates. The symmetry obstruction in a polynomial Rayleigh-Ritz trial space explains why the cubic addition failed while the quartic helps. It is also the shifted-interval version of the polynomial Rayleigh-Ritz trial space for a one-dimensional box.

Use the real weighted inner product $⟨u,v{⟩}_w={\int }_a^{b}wuvdx$ and the energy bilinear form $B(u,v)={\int }_a^b(p{u}^{\prime }{v}^{\prime }+quv)dx$. Integration by parts, the endpoint conditions, and the Sturm-Liouville problem giveThus orthonormality in the stated expansion givesand hence the Rayleigh quotientThe expansion is understood for nonzero admissible functions with finite norm and energy.

For a general endpoint-preserving variation $y+\epsilon \eta$, explicitlysoThe fundamental lemma of the calculus of variations shows that stationarity is exactly the eigenvalue equation with $\lambda =\Lambda$. Conversely an eigenfunction has vanishing first variation and quotient equal to its eigenvalue. Completeness gives the same weighted-average formula for any nonzero admissible expansion, even one with zero ground-state coefficient. Since every ${\lambda }_i\ge {\lambda }_0$,This is the Rayleigh-Ritz variational principle.

For the interval problem, the normalized Dirichlet eigenfunctions and their eigenvalues, with the paper's zero-based indexing, areFor $u=x(1-x)$, direct integration gives $F={\int }_0^1(1-2x{)}^{2}dx=1/3$ and $G={\int }_0^1{x}^2(1-x{)}^{2}dx=1/30$. ThereforeThe sine expansion and Rayleigh quotient of a parabolic Dirichlet trial follow from the coefficient integralConsequently the requested expansion hasEquivalently $u=(8/{\pi }^3){\sum }_{n\ge 1,n\text{ odd}}\sin (n\pi x)/n^3$. In particular $c_1=0$: the first excited eigenfunction $\sqrt{2}\sin (2\pi x)$ is antisymmetric about $1/2$, whereas the trial function is symmetric. Since $10-{\pi }^2>0$, the final ratio is exactlyThe first nonzero correction is $c_2=1/27$, not $c_1$. Reindexing only the nonzero terms would change the meaning of the requested ratio and is not used here.