@mat3ra/esse 2024.1.26-0 → 2024.1.26-1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (6) hide show
  1. package/manifest/dft_unit_functionals.yaml +252 -0
  2. package/manifest/functional_lookup_table.yaml +637 -0
  3. package/manifest/models.yaml +290 -0
  4. package/manifest/properties.yaml +277 -0
  5. package/npmignore +0 -1
  6. package/package.json +1 -1
package/manifest/dft_unit_functionals.yaml ADDED
@@ -0,0 +1,252 @@
1
+ #
2
+ # This file contains a list of 'unit functionals',
3
+ # i.e. non-separable building blocks of DFT functionals
4
+ #
5
+ # ---------------------------
6
+ # Local Density Approximation
7
+ # ---------------------------
8
+ LDA:
9
+ exchange:
10
+ - name: Slater
11
+ abbr: S
12
+ doi: 10.1017/S0305004100016108
13
+ - name: Short-range version of Slater-Dirac exchange
14
+ abbr: SR_LSDA
15
+ doi: 10.1080/00268979609484488
16
+ correlation:
17
+ - name: Perdew-Wang 1992
18
+ abbr: PW92
19
+ doi: 10.1103/PhysRevB.45.13244
20
+ - name: Perdew-Wang 1992 with RPA values
21
+ abbr: PW92RPA
22
+ doi: 10.1103/PhysRevB.45.13244
23
+ - name: Short-range version of PW92
24
+ abbr: srPW92
25
+ doi: 10.1103/PhysRevB.73.155111
26
+ - name: Perdew-Zunger 1981
27
+ abbr: PZ81
28
+ doi: 10.1103/PhysRevB.23.5048
29
+ - name: Vosko-Wilk-Nusair \#1
30
+ abbr: VWN1
31
+ doi: 10.1139/p80-159
32
+ - name: Vosko-Wilk-Nusair \#1 with RPA values
33
+ abbr: VWN1RPA
34
+ doi: 10.1139/p80-159
35
+ - name: Vosko-Wilk-Nusair \#2
36
+ abbr: VWN2
37
+ doi: 10.1139/p80-159
38
+ - name: Vosko-Wilk-Nusair \#3
39
+ abbr: VWN3
40
+ doi: 10.1139/p80-159
41
+ - name: Vosko-Wilk-Nusair \#4
42
+ abbr: VWN4
43
+ doi: 10.1139/p80-159
44
+ - name: Vosko-Wilk-Nusair \#5
45
+ abbr: VWN5
46
+ doi: 10.1139/p80-159
47
+ - name: Short-range version of VWN
48
+ abbr: srVWN
49
+ doi: 10.1002/qua.20259
50
+ - name: Liu-Parr
51
+ abbr: Liu-Parr
52
+ doi: 10.1016/S0166-1280(99)00410-8
53
+ - name: Proynov-Kong 2009
54
+ abbr: PK09
55
+ doi: 10.1103/PhysRevA.79.014103
56
+ - name: Wigner
57
+ abbr: Wigner
58
+ doi:
59
+ - 10.1039/FT9959104337
60
+ - 10.1039/tf9383400678
61
+ # ----------------------------------
62
+ # Generalized Gradient Approximation
63
+ # ----------------------------------
64
+ GGA:
65
+ exchange:
66
+ - name: Perdew-Burke-Ernzerhof
67
+ abbr: PBE
68
+ doi: 10.1103/PhysRevLett.77.3865
69
+ - name: Zhang-Yang modification of PBE
70
+ abbr: revPBE
71
+ doi: 10.1103/PhysRevLett.80.890
72
+ - name: Short-range version of PBE by Hirao
73
+ abbr: muPBE
74
+ doi: 10.1063/1.1383587
75
+ - name: Short-range version of PBE by Goll
76
+ abbr: srPBE
77
+ doi:
78
+ - 10.1039/B509242F
79
+ - 10.1016/j.chemphys.2006.05.020
80
+ - name: Henderson model for PBE short-range exchange hole
81
+ abbr: wPBE
82
+ doi: 10.1063/1.2921797
83
+ - name: PBE modified for solids
84
+ abbr: PBEsol
85
+ doi: 10.1103/PhysRevLett.100.136406
86
+ - name: Modification of PBE by Hammer, Hansen, Norskov
87
+ abbr: RPBE
88
+ doi: 10.1103/PhysRevB.59.7413
89
+ - name: Becke 1988
90
+ abbr: B88
91
+ doi: 10.1103/PhysRevA.38.3098
92
+ - name: Short-range version of B88
93
+ abbr: muB88
94
+ doi: 10.1063/1.1383587
95
+ - name: Re-fit version of B88
96
+ abbr: optB88
97
+ doi: 10.1088/09538984/22/2/022201
98
+ - name: Armiento-Kümmel 2013
99
+ abbr: AK13
100
+ doi: 10.1103/PhysRevLett.111.036402
101
+ - name: Becke 1986
102
+ abbr: B86
103
+ doi: 10.1063/1.450025
104
+ - name: modified gradient correction Becke 1986
105
+ abbr: mB86
106
+ doi: 10.1063/1.451353
107
+ - name: Perdew-Wang 1986
108
+ abbr: PW86
109
+ doi: 10.1103/PhysRevB.33.8800
110
+ - name: revised version of PW86
111
+ abbr: rPW86
112
+ doi: 10.1021/ct900365q
113
+ - name: Perdew-Wang 1991
114
+ abbr: PW91
115
+ doi: 10.1103/PhysRevB.46.6671
116
+ - name: modified version of PW91 by Adamo, Barone
117
+ abbr: mPW91
118
+ doi: 10.1063/1.475428
119
+ - name: Gill 1996
120
+ abbr: G96
121
+ doi: 10.1080/002689796173813
122
+ - name: Handy, Cohen
123
+ abbr: OPTX
124
+ doi: 10.1080/00268970010018431
125
+ - name: Second order GGA by Truhlar, Zhao
126
+ abbr: SOGGA
127
+ doi: 10.1063/1.2912068
128
+ correlation:
129
+ - name: Perdew-Burke-Ernzerhof
130
+ abbr: PBE
131
+ doi: 10.1103/PhysRevLett.77.3865
132
+ - name: Short-range version of PBE by Goll
133
+ abbr: srPBE
134
+ doi:
135
+ - 10.1039/B509242F
136
+ - 10.1016/j.chemphys.2006.05.020
137
+ - name: PBE modified for solids
138
+ abbr: PBEsol
139
+ doi: 10.1103/PhysRevLett.100.136406
140
+ - name: PBE modified by Della Salla
141
+ abbr: PBEloc
142
+ doi: 10.1103/PhysRevB.86.035130
143
+ - name: Slight modification of PBE
144
+ abbr: [regTPSS, vPBEc]
145
+ doi: 10.1021/ct300269u
146
+ - name: one-parameter progressive PBE
147
+ abbr: PBEOP
148
+ doi: 10.1063/1.479012
149
+ - name: Lee-Yang-Parr
150
+ abbr: LYP
151
+ doi: 10.1103/PhysRevB.37.785
152
+ - name: Perdew-Wang 1986 based on PZ81
153
+ abbr: P86
154
+ doi: 10.1103/PhysRevB.33.8822
155
+ - name: Perdew-Wang based on VWN5
156
+ abbr: P86VWN5
157
+ doi: 10.1103/PhysRevB.33.8822
158
+ - name: Perdew-Wang 1991
159
+ abbr: PW91
160
+ doi: 10.1103/PhysRevB.46.6671
161
+ exchange-correlation:
162
+ - name: 9-parameter D2 dispersion corrected functional by Grimme
163
+ abbr: B97-D
164
+ - name: D3(0) corrected version of B97-D
165
+ abbr: B97-D3(0)
166
+ - name: 21-parameter non-separable GGA by Truhlar
167
+ abbr: GAM
168
+ - name: 21-parameter non-separable GGA by Peverati, Truhlar
169
+ abbr: N12
170
+ - name: 20-parameter functional by Peverati, Zhao, Truhlar
171
+ abbr: SOGGA11
172
+ # more to add here
173
+ # TODO: verify:
174
+ # BEEF-vdW, BOP, EDF1, EDF2, HCTH93, HCTH120, HCTH147, HCTH407, HLE16, KT1, KT2, KT3
175
+ # how to deal with VV10 non-local correlation?
176
+ #
177
+ # ---------------------------------------
178
+ # meta Generalized Gradient Approximation
179
+ # ---------------------------------------
180
+ meta-GGA:
181
+ exchange:
182
+ - name: Tao, Perdew, Staroverov, Scuseria
183
+ abbr: TPSS
184
+ doi: 10.1103/PhysRevLett.91.146401
185
+ - name: revised version of TPSS
186
+ abbr: revTPSS
187
+ doi: 10.1103/PhysRevLett.103.026403
188
+ - name: One-parameter version of TPSS
189
+ abbr: modTPSS
190
+ doi: 10.1103/PhysRevA.76.042506
191
+ - name: Five-parameter version of TPSS by Grimme
192
+ abbr: oTPSS
193
+ doi: 10.1021/ct900489g
194
+ - name: regularized version of TPSS
195
+ abbr: regTPSS
196
+ doi: 10.1021/ct300269u
197
+ - name: Modification of TPSS for use with TPSSloc by Della Salla
198
+ abbr: BLOC
199
+ doi: 10.1021/ct400148r
200
+ - name: Exchange functional based on finite uniform electron gas by Loos
201
+ abbr: PBE-GX
202
+ doi: 10.1063/1.4978409
203
+ - name: Perdew, Kurt, Zupan, Blaha
204
+ abbr: PKZB
205
+ doi: 10.1103/PhysRevLett.82.2544
206
+ - name: Strongly constrained and Appropriately Normed
207
+ abbr: SCAN
208
+ doi: 10.1103/PhysRevLett.115.036402
209
+ - name: Tao, Mo
210
+ abbr: TM
211
+ doi: 10.1103/PhysRevLett.117.073001
212
+ correlation:
213
+ - name: Tao, Perdew, Staroverov, Scuseria
214
+ abbr: TPSS
215
+ doi: 10.1103/PhysRevLett.91.146401
216
+ - name: revised version of TPSS
217
+ abbr: revTPSS
218
+ doi: 10.1103/PhysRevLett.103.026403
219
+ - name: Modification of TPSS based on PBEloc
220
+ abbr: TPSSloc
221
+ doi: 10.1103/PhysRevB.86.035130
222
+ - name: Two-parameter version of TPSS by Grimme
223
+ abbr: oTPSS
224
+ doi: 10.1021/ct900489g
225
+ - name: Becke 1995
226
+ abbr: B95
227
+ doi: 10.1063/1.470829
228
+ - name: Proynov-Kong 2006
229
+ abbr: PK06
230
+ doi: 10.1021/ct600372t
231
+ - name: Perdew, Kurt, Zupan, Blaha
232
+ abbr: PKZB
233
+ doi: 10.1103/PhysRevLett.82.2544
234
+ - name: Strongly constrained and Appropriately Normed
235
+ abbr: SCAN
236
+ doi: 10.1103/PhysRevLett.115.036402
237
+ - name: Tao, Mo
238
+ abbr: TM
239
+ doi: 10.1103/PhysRevLett.117.073001
240
+ exchange-correlation:
241
+ - name: 12-parameter combinatorially-optimized, VV10 dispersion corrected functional by Head-Gordon, Mardirossian
242
+ abbr: B97M-V
243
+ - name: rVV10 corrected version of B97M-V
244
+ abbr: B97M-rV
245
+ - name: 34-parameter functional by Truhlar, Zhao
246
+ abbr: M06-L
247
+ - name: 31-parameter functional
248
+ abbr: revM06-L
249
+ # TODO: verify other examples of non-separable meta-GGA exchange-correlation functionals
250
+ # TODO: add hybrid functionals and double-hybrid functionals
251
+
252
+ # TODO: add field: Range of application or notes (what property/material is it good for?)