sato_2018
=========

T\. Sato, H\. Pathak, Y\. Orimo and K\. L\. Ishikawa, "Communication\: Time\-dependent optimized coupled\-cluster method for multielectron dynamics", J\. Chem\. Phys\. 148, 051101 \(2018\)

`Source record <https://github.com/LupoLab/optmat/blob/main/src/optmat/data/sources/sato_2018.toml>`__ · :doc:`Catalogue </the-data/sources>` · :doc:`Review register </register>`

DOI: `10\.1063/1\.5020633 <https://doi.org/10.1063/1.5020633>`__

**Source kind:** theory

**Recorded technique:** Time\-dependent optimised coupled\-cluster \(TD\-OCC\) method, with double \(TD\-OCCD\) and double and triple \(TD\-OCCDT\) excitations within optimised, time\-dependent active orbitals, derived from a real action functional with orthonormal orbitals \(pp\. 051101\-2 to \-4\), compared with TDHF and with TD\-CASSCF \(Sato and Ishikawa, Phys\. Rev\. A 88, 023402 \(2013\); the TD\-CASSCF implementation for atoms is Sato et al\., Phys\. Rev\. A 94, 023405 \(2016\), sato\_2016, its ref\. 25\)\. Ar \(p\. 051101\-4\)\: spherical FEDVR basis, 'finite elements of length 4 \(with several finer elements near the nuclei\), each supporting 23 local DVR functions', R\_max = 240 'with the mask absorbing boundary' \(ref\. 25\), l\_max = 63, 'calibrated to achieve convergence'; the ground states by imaginary\-time relaxation; 'the Ne core was kept frozen at HF orbitals and eight valence electrons were correlated among 13 optimized active orbitals, with their initial characters being 3s3p3d4p4s' \(TD\-OCC and TD\-CASSCF\), 'The Ne core was frozen in all the methods and 13 active orbitals were propagated in TD\-OCC and TD\-CASSCF methods'; dipole approximation, velocity gauge, the equations of motion propagated by the fourth\-order exponential Runge\-Kutta method \(Hochbruck and Ostermann 2010\)\. Nonrelativistic\. No convergence figures are given\.

**Materials in structured entries:** Ar

**Dataset quantities:** ionization\_yield

**Contents:** 8 datasets; 0 formulas.

Curation notes
--------------

Journal pp\. 051101\-1 to \-5 = PDF pages 2 to 6 \(PDF page 1 is the AIP download banner, its only image\); journal page 051101\-n = PDF page n \+ 1\. Identity checked on the first page \(PDF p\. 2\: 'THE JOURNAL OF CHEMICAL PHYSICS 148, 051101 \(2018\)', Takeshi Sato, Himadri Pathak, Yuki Orimo and Kenichi L\. Ishikawa; received 25 December 2017, accepted 18 January 2018, published online 1 February 2018\) on 2026\-10\-06\.

THE PULSE \(p\. 051101\-4\)\: 'a linearly polarized \(in the z direction\) laser pulse with a wavelength of 800 nm, a peak intensity of 6 x 10^14 W/cm2, and a foot\-to\-foot pulse duration of three optical cycles with a sin2\-shaped envelope, within the dipole approximation in the velocity gauge'\. The paper prints no envelope formula, carrier phase or definition of the peak intensity, and does not say whether the sin^2 shapes the field or the vector potential\. ASSUMED here \(not stated\)\: the group's form, Eq\. 27 of sato\_2016 \(the TD\-CASSCF code this paper cites as ref\. 25 for the absorber and the velocity\-gauge frozen core\), E\(t\) = E0 sin\(omega0 t\) sin^2\(pi t/tau\), 0 \<= t \<= tau = 3T, with I0 = E0^2 in atomic units\: the sin^2 on the field, a sine carrier from the pulse's start \(the field zero at the envelope's peak, t = 1\.5T\), the largest \|E\(t\)\| 0\.937 E0 \(computed\)\. Pathak, Sato and Ishikawa, J\. Chem\. Phys\. 153, 034110 \(2020\) \(in the library, not curated\), Eq\. 29, prints the same form, with I0 = E0^2, for the group's three\-cycle Ar runs at 1200 nm\. tau = 3T = 8\.006 fs at 800 nm; the intensity envelope \(sin^4\) is 0\.364 tau = 2\.91 fs wide at half maximum \(computed\)\.

THE MEASURE \(Fig\. 3 caption, p\. 051101\-4\)\: 'The probabilities, as a function of time, of finding one \(a\) and two \(b\) electrons outside a sphere of radius R0 = 20 a\.u\.'; the text\: they 'measure the single and double ionization probabilities, respectively'\. The panels are labelled '\(a\) Ar\+' and '\(b\) Ar2\+'\. How they are computed \(the defining formula\) is not printed in this paper\. Electrons ionised but still inside 20 au at the end of the pulse are not counted; bound population beyond 20 au is\. The values here are at t = 3T, the end of the pulse and of the figure's time axis \(1\.0 to 3\.0 optical cycles\); no post\-pulse time is shown\.

EXTRACTED \(tools/extract/sato\_2018\.py\)\. The paper prints no number of these probabilities \(no table, no supplement\)\: Fig\. 3 \(p\. 051101\-4\), a vector drawing, read from the PDF by data rule 8 \(TC\-699\)\: each curve's last vertex, at the 3\.0\-cycle tick\. Axes calibrated from the drawing's own ticks \(labels drawn as glyphs, their values read on the rendered page and their presence at every tick checked\)\: x 1\.0 to 3\.0 cycles \(worst tick residual 0\.023 pt\), y 0 to 0\.5 in \(a\) \(206\.9 pt per unit\) and 0 to 0\.04 in \(b\) \(2550 pt per unit\), worst 0\.022 and 0\.023 pt; the drawing's coordinates step by 0\.058 pt\. Curves identified by colour and width with the legend's samples, whose order \(top to bottom TDHF red, TD\-OCCD blue, TD\-OCCDT thin green, TD\-CASSCF thick black\) is checked against the label glyphs beside them\. Every curve starts at t = 1\.0 cycle at 0 within one quantum \(0\.0003 in \(a\), 0 in \(b\)\)\: the zero of each y axis\. The drawn lines step back in time at a few kinks \(0\.12 to 0\.88 pt, at most 0\.022 cycle\), none at the end\. The overlay of the read ends on the rendered page matches the curves \(inspected 2026\-10\-06\)\.

READ at t = 3T, 6e14 W/cm2\: single \(a\) TDHF 0\.2954, TD\-OCCD 0\.4666, TD\-OCCDT 0\.5064, TD\-CASSCF 0\.5078; double \(b\) TDHF 0\.04078, TD\-OCCD 0\.02140, TD\-OCCDT 0\.01551, TD\-CASSCF 0\.01587\. The double\-ionisation curves oscillate near the end\: over the last 0\.2 cycle TD\-CASSCF runs 0\.0152 to 0\.0170, TD\-OCCDT 0\.0147 to 0\.0160, TD\-OCCD 0\.0201 to 0\.0214, TDHF 0\.0400 to 0\.0408 \(rising\); the value at 3T is the drawn one\. The text\: 'The rapid convergence of TD\-OCC results to the TD\-CASSCF ones' \(TD\-OCCDT within 0\.3 % of TD\-CASSCF in \(a\)\); TDHF's single ionisation is 0\.58 times TD\-CASSCF's and its double 2\.6 times\.

DIGITISING UNCERTAINTY\: 0\.06 pt on the y axis \(one quantum, which bounds half a quantum plus the worst tick residual\)\: 2\.9e\-4 in \(a\) \(0\.06 to 0\.10 % of the values\) and 2\.4e\-5 in \(b\) \(0\.06 to 0\.16 %\), absolute\. The paper states no uncertainty of the calculations\.

NOT TAKEN\: Table I \(ground\-state energies of BH in a DZP basis\) and Fig\. 2 \(HHG spectra of Ar\), not ionisation; the paper has no single\-active\-electron calculation\.

**Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets
--------

sato\_2018/fig3a\_tdhf\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3a_tdhf_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3a_tdhf_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 0.0003,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding one electron outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar+",
       "charge": 1,
       "method": "TDHF: one Slater determinant; the Ne core (1s, 2s, 2p) frozen at HF orbitals, the 3s and 3p orbitals propagated; velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6) in one determinant; ten (the Ne core) frozen"
     }
   }

Fig\. 3\(a\) \(p\. 051101\-4, panel '\(a\) Ar\+'\), TDHF \(red line\)\: the probability of finding one electron outside R0 = 20 au, the single ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.2954, the curve's last vertex in the vector drawing \(the record's notes\)\. 0\.0003\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

sato\_2018/fig3a\_occd\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3a_occd_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3a_occd_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 0.0003,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding one electron outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar+",
       "charge": 1,
       "method": "TD-OCCD: time-dependent optimised coupled cluster with double excitations; the Ne core (1s, 2s, 2p) frozen at HF orbitals, eight valence electrons correlated among 13 optimised active orbitals (initially 3s, 3p, 3d, 4p, 4s); velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6), correlated; ten (the Ne core) frozen at HF orbitals"
     }
   }

Fig\. 3\(a\) \(p\. 051101\-4, panel '\(a\) Ar\+'\), TD\-OCCD \(blue line\)\: the probability of finding one electron outside R0 = 20 au, the single ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.4666, the curve's last vertex in the vector drawing \(the record's notes\)\. 0\.0003\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

sato\_2018/fig3a\_occdt\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3a_occdt_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3a_occdt_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 0.0003,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding one electron outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar+",
       "charge": 1,
       "method": "TD-OCCDT: time-dependent optimised coupled cluster with double and triple excitations; the Ne core (1s, 2s, 2p) frozen at HF orbitals, eight valence electrons correlated among 13 optimised active orbitals (initially 3s, 3p, 3d, 4p, 4s); velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6), correlated; ten (the Ne core) frozen at HF orbitals"
     }
   }

Fig\. 3\(a\) \(p\. 051101\-4, panel '\(a\) Ar\+'\), TD\-OCCDT \(thin green line\)\: the probability of finding one electron outside R0 = 20 au, the single ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.5064, the curve's last vertex in the vector drawing \(the record's notes\)\. 0\.0003\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

sato\_2018/fig3a\_casscf\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3a_casscf_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3a_casscf_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 0.0003,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding one electron outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar+",
       "charge": 1,
       "method": "TD-CASSCF: full configuration interaction in the active space; the Ne core (1s, 2s, 2p) frozen at HF orbitals, eight valence electrons correlated among 13 optimised active orbitals (initially 3s, 3p, 3d, 4p, 4s); velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6), correlated; ten (the Ne core) frozen at HF orbitals"
     }
   }

Fig\. 3\(a\) \(p\. 051101\-4, panel '\(a\) Ar\+'\), TD\-CASSCF \(thick black line\)\: the probability of finding one electron outside R0 = 20 au, the single ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.5078, the curve's last vertex in the vector drawing \(the record's notes\)\. 0\.0003\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

sato\_2018/fig3b\_tdhf\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3b_tdhf_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3b_tdhf_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 2.4e-05,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding two electrons outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar2+",
       "charge": 2,
       "method": "TDHF: one Slater determinant; the Ne core (1s, 2s, 2p) frozen at HF orbitals, the 3s and 3p orbitals propagated; velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6) in one determinant; ten (the Ne core) frozen"
     }
   }

Fig\. 3\(b\) \(p\. 051101\-4, panel '\(b\) Ar2\+'\), TDHF \(red line\)\: the probability of finding two electrons outside R0 = 20 au, the double ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.04078, the curve's last vertex in the vector drawing \(the record's notes\)\. The curve oscillates near the end\: 0\.0400 to 0\.0408, rising over the last 0\.2 cycle \(the record's notes\)\. 2\.4e\-5\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

sato\_2018/fig3b\_occd\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3b_occd_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3b_occd_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 2.4e-05,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding two electrons outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar2+",
       "charge": 2,
       "method": "TD-OCCD: time-dependent optimised coupled cluster with double excitations; the Ne core (1s, 2s, 2p) frozen at HF orbitals, eight valence electrons correlated among 13 optimised active orbitals (initially 3s, 3p, 3d, 4p, 4s); velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6), correlated; ten (the Ne core) frozen at HF orbitals"
     }
   }

Fig\. 3\(b\) \(p\. 051101\-4, panel '\(b\) Ar2\+'\), TD\-OCCD \(blue line\)\: the probability of finding two electrons outside R0 = 20 au, the double ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.0214, the curve's last vertex in the vector drawing \(the record's notes\)\. The curve oscillates near the end\: 0\.0201 to 0\.0214 over the last 0\.2 cycle \(the record's notes\)\. 2\.4e\-5\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

sato\_2018/fig3b\_occdt\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3b_occdt_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3b_occdt_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 2.4e-05,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding two electrons outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar2+",
       "charge": 2,
       "method": "TD-OCCDT: time-dependent optimised coupled cluster with double and triple excitations; the Ne core (1s, 2s, 2p) frozen at HF orbitals, eight valence electrons correlated among 13 optimised active orbitals (initially 3s, 3p, 3d, 4p, 4s); velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6), correlated; ten (the Ne core) frozen at HF orbitals"
     }
   }

Fig\. 3\(b\) \(p\. 051101\-4, panel '\(b\) Ar2\+'\), TD\-OCCDT \(thin green line\)\: the probability of finding two electrons outside R0 = 20 au, the double ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.01551, the curve's last vertex in the vector drawing \(the record's notes\)\. The curve oscillates near the end\: 0\.0147 to 0\.0160 over the last 0\.2 cycle \(the record's notes\)\. 2\.4e\-5\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

sato\_2018/fig3b\_casscf\_Ar\_800nm
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "fig3b_casscf_Ar_800nm",
     "material": "Ar",
     "file": "Ar/sato_2018__fig3b_casscf_Ar_800nm.csv",
     "table": "fig_5d38508bb252",
     "digitised": "vector",
     "quantity": "ionization_yield",
     "unit": "1",
     "abscissa": "intensity",
     "abscissa_unit": "W/cm2",
     "use": "check",
     "uncertainty": {
       "absolute": 2.4e-05,
       "level": "not stated"
     },
     "parameters": {
       "wavelength_nm": 800,
       "pulse_fs": 8.006,
       "pulse_fs_definition": "total (foot-to-foot) duration, three optical cycles (p. 051101-4), tau = 3T, T = 2.6685 fs; with the assumed sin^2 field envelope the intensity envelope (sin^4) is 2.91 fs wide at half maximum (computed)",
       "pulse_cycles": 3,
       "polarization": "linear",
       "pulse_envelope": "sin^2-shaped (as printed, p. 051101-4); its placement assumed from the group's Eq. 27 of sato_2016: E(t) = E0 sin(omega0 t) sin^2(pi t/tau), 0 <= t <= tau, on the field (not stated here)",
       "cep": "not stated (assumed sine)",
       "cep_definition": "assumed from sato_2016 Eq. 27: a sine carrier from the pulse's start, the field zero at the envelope's peak (t = tau/2 = 1.5T); not stated in this paper",
       "intensity_definition": "peak intensity, not defined in this paper; assumed I0 = E0^2 in atomic units as in sato_2016 (the envelope's amplitude; the largest |E(t)| 0.937 E0 for three cycles, computed)",
       "gauge": "velocity",
       "measure": "the probability of finding two electrons outside a sphere of radius R0 = 20 a.u., at t = 3T, the end of the pulse",
       "ion": "Ar2+",
       "charge": 2,
       "method": "TD-CASSCF: full configuration interaction in the active space; the Ne core (1s, 2s, 2p) frozen at HF orbitals, eight valence electrons correlated among 13 optimised active orbitals (initially 3s, 3p, 3d, 4p, 4s); velocity gauge, FEDVR (elements of 4 au, 23 DVR functions), R_max = 240 with a mask absorber, l_max = 63",
       "electrons": "eight active (3s2 3p6), correlated; ten (the Ne core) frozen at HF orbitals"
     }
   }

Fig\. 3\(b\) \(p\. 051101\-4, panel '\(b\) Ar2\+'\), TD\-CASSCF \(thick black line\)\: the probability of finding two electrons outside R0 = 20 au, the double ionisation probability \(the text\), at t = 3T, the end of the three\-cycle pulse, Ar at 800 nm and 6e14 W/cm2\: 0\.01587, the curve's last vertex in the vector drawing \(the record's notes\)\. The curve oscillates near the end\: 0\.0152 to 0\.0170 over the last 0\.2 cycle \(the record's notes\)\. 2\.4e\-5\: the digitising uncertainty, absolute \(0\.06 pt on the y axis\); the calculation's own is not stated\. The pulse's envelope placement, carrier phase and intensity definition are not printed\: assumed from sato\_2016 Eq\. 27\.

Formulas
--------

No formulas are recorded.

Corrections
-----------

No dataset errata are recorded in this source record.

Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the :doc:`review register </register>` for the checks and decisions.