Notebooks · lib/nistref

What NIST says an atom's energy is

Generated by tools/nist_atomic_reference.py from NIST Standard Reference Database 141, Atomic Reference Data for Electronic Structure Calculations: <https://math.nist.gov/DFTdata/atomdata/tables/ptable.html>

Total energies, their decomposition into kinetic, Hartree, electron-nucleus and exchange-correlation parts, and the orbital eigenvalues, for the ground configuration of each atom. NIST's stated target is one microHartree, and the values were reproduced across several independent codes and machines -- which is what makes this an oracle rather than another code's opinion.

Only the first column, the plain local density approximation, is taken here. The relativistic variants are what a Dirac solver would be held to.

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[1]lines 21–437

# ---- H (Z = 1), 1s ----
H_Z = 1
H_LDA_ETOT = -0.445671
H_LDA_EKIN = 0.425027
H_LDA_ECOUL = 0.282827
H_LDA_EENUC = -0.920999
H_LDA_EXC = -0.232525
#| The occupied orbital eigenvalues in LDA, in the order 1s.
def h_lda_eigs() {
    return [-0.233471]
}

# ---- He (Z = 2), 1s^2 ----
HE_Z = 2
HE_LDA_ETOT = -2.834836
HE_LDA_EKIN = 2.767922
HE_LDA_ECOUL = 1.99612
HE_LDA_EENUC = -6.625564
HE_LDA_EXC = -0.973314
#| The occupied orbital eigenvalues in LDA, in the order 1s.
def he_lda_eigs() {
    return [-0.570425]
}

# ---- Li (Z = 3), [He] 2s^1 ----
LI_Z = 3
LI_LDA_ETOT = -7.335195
LI_LDA_EKIN = 7.237484
LI_LDA_ECOUL = 3.990755
LI_LDA_EENUC = -16.911041
LI_LDA_EXC = -1.652393
#| The occupied orbital eigenvalues in LDA, in the order 1s 2s.
def li_lda_eigs() {
    return [-1.878564, -0.10554]
}

# ---- Be (Z = 4), [He] 2s^2 ----
BE_Z = 4
BE_LDA_ETOT = -14.447209
BE_LDA_EKIN = 14.309424
BE_LDA_ECOUL = 7.115257
BE_LDA_EENUC = -33.357034
BE_LDA_EXC = -2.514856
#| The occupied orbital eigenvalues in LDA, in the order 1s 2s.
def be_lda_eigs() {
    return [-3.856411, -0.205744]
}

# ---- B (Z = 5), [He] 2s^2 2p^1 ----
B_Z = 5
B_LDA_ETOT = -24.344198
B_LDA_EKIN = 24.161047
B_LDA_ECOUL = 11.503002
B_LDA_EENUC = -56.484587
B_LDA_EXC = -3.52366
#| The occupied orbital eigenvalues in LDA, in the order 1s 2s 2p.
def b_lda_eigs() {
    return [-6.564347, -0.344701, -0.136603]
}

# ---- H (Z = 1), 1s ----
H_Z = 1
H_LDA_ETOT = -0.445671
H_LDA_EKIN = 0.425027
H_LDA_ECOUL = 0.282827
H_LDA_EENUC = -0.920999
H_LDA_EXC = -0.232525
#| The occupied orbital eigenvalues in LDA, in the order 1s.
def h_lda_eigs() {
    return [-0.233471]
}

# ---- He (Z = 2), 1s^2 ----
HE_Z = 2
HE_LDA_ETOT = -2.834836
HE_LDA_EKIN = 2.767922
HE_LDA_ECOUL = 1.99612
HE_LDA_EENUC = -6.625564
HE_LDA_EXC = -0.973314
#| The occupied orbital eigenvalues in LDA, in the order 1s.
def he_lda_eigs() {
    return [-0.570425]
}

# ---- Li (Z = 3), [He] 2s^1 ----
LI_Z = 3
LI_LDA_ETOT = -7.335195
LI_LDA_EKIN = 7.237484
LI_LDA_ECOUL = 3.990755
LI_LDA_EENUC = -16.911041
LI_LDA_EXC = -1.652393
#| The occupied orbital eigenvalues in LDA, in the order 1s 2s.
def li_lda_eigs() {
    return [-1.878564, -0.10554]
}

# ---- Be (Z = 4), [He] 2s^2 ----
BE_Z = 4
BE_LDA_ETOT = -14.447209
BE_LDA_EKIN = 14.309424
BE_LDA_ECOUL = 7.115257
BE_LDA_EENUC = -33.357034
BE_LDA_EXC = -2.514856
#| The occupied orbital eigenvalues in LDA, in the order 1s 2s.
def be_lda_eigs() {
    return [-3.856411, -0.205744]
}

# ---- B (Z = 5), [He] 2s^2 2p^1 ----
B_Z = 5
B_LDA_ETOT = -24.344198
B_LDA_EKIN = 24.161047
B_LDA_ECOUL = 11.503002
B_LDA_EENUC = -56.484587
B_LDA_EXC = -3.52366
#| The occupied orbital eigenvalues in LDA, in the order 1s 2s 2p.
def b_lda_eigs() {
    return [-6.564347, -0.344701, -0.136603]
}