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- more information. Thermodynamic coupling-constant integrations When VCAIMAGES is set in the INCAR file, VASP computes a thermodynamic coupling-constant...4 KB (539 words) - 16:41, 12 March 2024
- Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc. Machine-learned force fields Training and application of...9 KB (29 words) - 13:21, 19 March 2024
- VCAIMAGES (category Thermodynamic integration)For instance, this might be expedient for calculations where thermodynamic integration is performed from a coarse to a dense k-point grid, or from a cheap...3 KB (435 words) - 10:30, 29 April 2024
- ML_LCOUPLE = .FALSE. Description: This tag specifies whether thermodynamic integration is activated in order to calculate the chemical potentials within...4 KB (619 words) - 11:07, 11 November 2023
- NCORE IN IMAGE1 (category Thermodynamic integration)NCORE_IN_IMAGE1 = [integer] Default: NCORE_IN_IMAGE1 = 0 Description: This tag specifies the number of cores in the first image. This tag works for two...756 bytes (89 words) - 14:08, 7 April 2022
- potential within the machine learning force field method. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF...563 bytes (59 words) - 13:30, 8 April 2022
- according to the POSCAR file and indices start with index 1. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF...662 bytes (69 words) - 13:23, 8 April 2022
- potential within the machine learning force field method. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF...596 bytes (62 words) - 13:29, 8 April 2022
- SCALEE (category Thermodynamic integration)reference system. A detailed description of calculations using thermodynamic integration within VASP is given in the supplemental information of reference...4 KB (625 words) - 14:25, 7 April 2022
- defines the coupling parameter λ {\displaystyle \lambda } used in Thermodynamic integration with harmonic reference. The value of λ {\displaystyle \lambda...506 bytes (46 words) - 22:58, 1 December 2023
- {\displaystyle {\underline {\mathbf {H} }}^{\mathbf {x} }} ) for the use in Thermodynamic integration with harmonic reference. For a system containing N {\displaystyle...1 KB (187 words) - 11:40, 2 November 2023
- parameters. Thermodynamic integration: Thermodynamic integration Thermodynamic integration with harmonic reference: Thermodynamic integration with harmonic...77 members (8 subcategories, 0 files) - 06:31, 8 May 2024
- anharmonic free energy. The latter term can be determined by means of thermodynamic integration (TI) Δ A 0 , x → 1 = ∫ 0 1 d λ ⟨ V 1 − V 0 , x ⟩ λ {\displaystyle...7 KB (1,238 words) - 06:30, 8 May 2024
- This category contains all tags related to thermodynamic integration....3 members (0 subcategories, 0 files) - 14:42, 7 April 2022
- parameters. Thermodynamic integration: Thermodynamic integration Thermodynamic integration with harmonic reference: Thermodynamic integration with harmonic...77 members (8 subcategories, 0 files) - 08:03, 31 October 2023
- dynamics. Slow-growth approach: Slow-growth approach. Thermodynamic integration: Thermodynamic integration...2 members (0 subcategories, 0 files) - 14:58, 18 April 2022
- dynamics. Slow-growth approach: Slow-growth approach. Thermodynamic integration: Thermodynamic integration...2 members (0 subcategories, 0 files) - 14:58, 18 April 2022
- This category contains all tags related to thermodynamic integration....3 members (0 subcategories, 0 files) - 14:42, 7 April 2022
- Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”, J. Chem. Phys. 123, 144104...8 members (0 subcategories, 0 files) - 07:57, 20 October 2023
- geometric parameters: Monitoring geometric parameters. Thermodynamic integration: Thermodynamic integration IMPORTANT NOTE: The simulation methods described...0 members (0 subcategories, 0 files) - 16:51, 20 March 2020
- Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”, J. Chem. Phys. 123, 144104...8 members (0 subcategories, 0 files) - 07:57, 20 October 2023
- geometric parameters: Monitoring geometric parameters. Thermodynamic integration: Thermodynamic integration IMPORTANT NOTE: The simulation methods described...0 members (0 subcategories, 0 files) - 16:51, 20 March 2020
- Defines how many ranks work on the first image in the thermodynamic coupling constant integration (VCAIMAGES). NOMEGAPAR Parallelize over imaginary frequency...18 members (0 subcategories, 0 files) - 07:56, 26 July 2022
- copies of the system of interest. An ensemble will always depend on three thermodynamic state variables, as for example particle number N, temperature T and...5 members (0 subcategories, 0 files) - 06:28, 8 May 2024
- Defines how many ranks work on the first image in the thermodynamic coupling constant integration (VCAIMAGES). NOMEGAPAR Parallelize over imaginary frequency...18 members (0 subcategories, 0 files) - 07:56, 26 July 2022
- copies of the system of interest. An ensemble will always depend on three thermodynamic state variables, as for example particle number N, temperature T and...5 members (0 subcategories, 0 files) - 10:05, 21 November 2023