more information. Thermodynamic coupling-constant integrations When VCAIMAGES is set in the INCAR file, VASP computes a thermodynamic coupling-constant...
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Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc. Machine-learned force fields Training and application of...
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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...
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ML_LCOUPLE = .FALSE. Description: This tag specifies whether thermodynamic integration is activated in order to calculate the chemical potentials within...
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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...
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potential within the machine learning force field method. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF...
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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...
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potential within the machine learning force field method. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE. ML_LMLFF...
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SCALEE (category Thermodynamic integration) reference system. A detailed description of calculations using thermodynamic integration within VASP is given in the supplemental information of reference...
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defines the coupling parameter λ {\displaystyle \lambda } used in Thermodynamic integration with harmonic reference. The value of λ {\displaystyle \lambda...
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{\displaystyle {\underline {\mathbf {H} }}^{\mathbf {x} }} ) for the use in Thermodynamic integration with harmonic reference. For a system containing N {\displaystyle...
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anharmonic free energy. The latter term can be determined by means of thermodynamic integration (TI) Failed to parse (SVG (MathML can be enabled via browser plugin):...
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parameters. Thermodynamic integration: Thermodynamic integration Thermodynamic integration with harmonic reference: Thermodynamic integration with harmonic...
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This category contains all tags related to thermodynamic integration....
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dynamics. Slow-growth approach: Slow-growth approach. Thermodynamic integration: Thermodynamic integration...
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geometric parameters: Monitoring geometric parameters. Thermodynamic integration: Thermodynamic integration IMPORTANT NOTE: The simulation methods described...
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Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”, J. Chem. Phys. 123, 144104...
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Defines how many ranks work on the first image in the thermodynamic coupling constant integration (VCAIMAGES). NOMEGAPAR Parallelize over imaginary frequency...
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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...
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