diff --git a/example/models_directory/pb/at/disp/dft_d.json b/example/models_directory/pb/at/disp/dft_d.json new file mode 100644 index 000000000..1dc9ac4a6 --- /dev/null +++ b/example/models_directory/pb/at/disp/dft_d.json @@ -0,0 +1,29 @@ +{ + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "atomistic", + "slug": "at" + }, + "tier3": { + "name": "atomistic dispersion model", + "slug": "disp" + }, + "type": { + "name": "Empirical dispersion DFT-D", + "slug": "empirical-dft-d" + }, + "subtype": { + "name": "DFT-D3(0)", + "slug": "dft-d3-0" + }, + "modifier": [ + ], + "tags": [ + ], + "method": { + "...": "include(../../../../method.json)" + } +} diff --git a/example/models_directory/pb/qm/disp/xdm.json b/example/models_directory/pb/qm/disp/xdm.json new file mode 100644 index 000000000..49528695c --- /dev/null +++ b/example/models_directory/pb/qm/disp/xdm.json @@ -0,0 +1,29 @@ +{ + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "quantum-mechanical dispersion model", + "slug": "disp" + }, + "type": { + "name": "Exchange-Dipole Model", + "slug": "exchange-dipole-model" + }, + "subtype": { + "name": "XDM6", + "slug": "xdm6" + }, + "modifier": [ + ], + "tags": [ + ], + "method": { + "...": "include(../../../../method.json)" + } +} diff --git a/manifest/dft_dispersion.yaml b/manifest/dft_dispersion.yaml new file mode 100644 index 000000000..0b29c2b5f --- /dev/null +++ b/manifest/dft_dispersion.yaml @@ -0,0 +1,87 @@ +# +# This file contains a collection of DFT dispersion corrections +# (also known as "DFT methods for van-der-Waals interactions") +# + +# --------------------------------------- +# Non-local correlation functionals +# (see also dft_unit_functionals section) +# --------------------------------------- +nlc_functionals: + usage: intra-SCF + - name: vdW-DF-04 by Langreth, Lundqvist, et al. + slug: vdw-df-04 + doi: + - 10.1103/PhysRevLett.92.246401 + - 10.1103/PhysRevLett.95.109902 + - name: vdW-DF-10 by Lee, et al. (reparametrization of vdW-DF-04) + slug: vdw-df-10 + doi: 10.1103/PhysRevB.82.081101 + - name: VV09 by Vydrov and Van Voorhis + slug: vv09 + doi: + - 10.1103/PhysRevLett.103.063004 + - 10.1063/1.3398840 + - name: VV10 by Vydrov and Van Voorhis + slug: vv10 + doi: 10.1063/1.3521275 + - name: rVV10 by Sabatini, et al. + slug: rvv10 + doi: 10.1103/PhysRevB.87.041108 +# --------------------------------------- +# Empirical dispersion models +# --------------------------------------- +empirical_dispersion: + usage: post-SCF + - name: DFT-D2 by Grimme + slug: dft-d2 + doi: 10.1002/jcc.20495 + - name: DFT-CHG by Chai and Head-Gordon + slug: dft-chg + doi: 10.1039/b810189b + - name: DFT-D3(0) by Grimme + slug: dft-d3-0 + doi: 10.1063/1.3382344 + - name: DFT-D3(BJ) by Becke and Johnson + slug: dft-d3-bj + doi: 10.1002/jcc.21759 + - name: DFT-D3(CSO) by Schröder et al. + slug: dft-d3-cso + doi: 10.1021/acs.jctc.5b00400 + - name: DFT-D3M(BJ) reparametrized DFT-D3(BJ) by Smith et al. + slug: dft-d3-bj-m + doi: 10.1021/acs.jpclett.6b00780 + - name: DFT-D3(op) optimized power approach by Witte et al. + slug: dft-d3-op + doi: 10.1021/acs.jctc.7b00176 +# ------------------------------------------- +# Exchange-Dipole Model (XDM) of Dispersion +# ------------------------------------------- +exchange_dipole: + usage: post-SCF + - name: XDM6 by Becke and Johnson + slug: xdm6 + doi: + - 10.1063/1.1884601 + - 10.1063/1.1949201 + - name: XDM10 + slug: xdm10 + doi: 10.1063/1.1949201 +# ---------------------------------------------------- +# Tkatchenko-Scheffler van der Waals Model (TS-vdW) +# ---------------------------------------------------- +tkatchenko_scheffler: + usage: post-SCF + - name: Tkatchenko-Scheffler vdW model + slug: ts_vdw + doi: 10.1103/PhysRevLett.102.073005 +# ----------------------------------------- +# Many-Body Dispersion (MBD) Method +# ----------------------------------------- +many_body_dispersion: + usage: post-SCF + - name: MBD with range-separated self-consistent screening (MBD@rsSCS) + slug: mbd-rsscs + doi: 10.1063/1.4865104 + + diff --git a/schema/models_directory/pb/at.json b/schema/models_directory/pb/at.json new file mode 100644 index 000000000..a3a63eab8 --- /dev/null +++ b/schema/models_directory/pb/at.json @@ -0,0 +1,18 @@ +{ + "$schema": "http://json-schema.org/draft-04/schema#", + "allOf": [ + { + "$ref": "../pb.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "atomistic", + "slug": "at" + } + ] + } + } +} diff --git a/schema/models_directory/pb/at/disp.json b/schema/models_directory/pb/at/disp.json new file mode 100644 index 000000000..16c71d550 --- /dev/null +++ b/schema/models_directory/pb/at/disp.json @@ -0,0 +1,18 @@ +{ + "$schema": "http://json-schema.org/draft-04/schema#", + "allOf": [ + { + "$ref": "../at.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "atomistic dispersion model", + "slug": "disp" + } + ] + } + } +} diff --git a/schema/models_directory/pb/at/disp/dft_d.json b/schema/models_directory/pb/at/disp/dft_d.json new file mode 100644 index 000000000..7d4fbc37f --- /dev/null +++ b/schema/models_directory/pb/at/disp/dft_d.json @@ -0,0 +1,53 @@ +{ + "schemaId": "models-directory-at-disp-dft-d", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Grimme-type empirical dispersion model for DFT (DFT-D)", + "description": "Abbreviations taken from manifest/dft_dispersion.yaml", + "allOf": [ + { + "$ref": "../disp.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Empirical dispersion DFT-D", + "slug": "empirical-dft-d" + } + ] + }, + "subtype": { + "enum": [ + { + "name": "DFT-D2", + "slug": "dft-d2" + }, + { + "name": "DFT-CHG", + "slug": "dft-chg" + }, + { + "name": "DFT-D3(0)", + "slug": "dft-d3-0" + }, + { + "name": "DFT-D3(BJ)", + "slug": "dft-d3-bj" + }, + { + "name": "DFT-D3(CSO)", + "slug": "dft-d3-cso" + }, + { + "name": "DFT-D3M(BJ)", + "slug": "dft-d3-bj-m" + }, + { + "name": "DFT-D3(op)", + "slug": "dft-d3-op" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/disp.json b/schema/models_directory/pb/qm/disp.json new file mode 100644 index 000000000..b1781356e --- /dev/null +++ b/schema/models_directory/pb/qm/disp.json @@ -0,0 +1,18 @@ +{ + "$schema": "http://json-schema.org/draft-04/schema#", + "allOf": [ + { + "$ref": "../qm.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "quantum-mechanical dispersion model", + "slug": "disp" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/disp/xdm.json b/schema/models_directory/pb/qm/disp/xdm.json new file mode 100644 index 000000000..a0049815a --- /dev/null +++ b/schema/models_directory/pb/qm/disp/xdm.json @@ -0,0 +1,34 @@ +{ + "schemaId": "models-directory-qm-disp-xdm", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Exchange-Dipole Model (XDM)", + "description": "See work by Becke and Johnson (doi: 10.1063/1.1884601)", + "allOf": [ + { + "$ref": "../disp.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Exchange-Dipole Model", + "slug": "exchange-dipole-model" + } + ] + }, + "subtype": { + "description": "Whether C6 dispersion coefficient (XDM6) or higher-order coefficients are used", + "enum": [ + { + "name": "XDM6", + "slug": "xdm6" + }, + { + "name": "XDM10", + "slug": "xdm10" + } + ] + } + } +}