A gentle introduction to DFT calculations - April 2020
- Owner: Roberto Bendinelli
- Created on Jan 10, 2023
Three conversations on the theory and the practice of DFT calculations, April 15-17th, 2020.
Density-functional theory has become a very popular and very powerful approach to the calculation from first-principles of the properties of molecules and materials. In these three talks, Nicola Marzari provides a gentle introduction 1) to the fundamentals of density-functional theory, 2) to the calculations that can be done with modern, open-source codes such as Quantum ESPRESSO, and 3) to its capabilities and limits.
A typical target audience would be scientists (e.g. experimental colleagues) that want to learn more about what is possible and what is good for this kind of calculations (and what is not possible, and what is not good).
The second talk is complemented by a simple tutorial that can be done on any desktop or personal computer, independently of the operating system used (e.g. Windows, Mac, Linux), thanks to the Quantum Mobile virtual machine (for this tutorial we use the release 20.03.1). All the tutorial material is available on Github.[ordering]manual[endordering]
Datasets in the Collection
*Prof. Nicola Marzari*
An introduction to the properties that can be calculated with DFT, their accuracy, and the practical or conceptual limitations for such calculations. Suitable for everyone that wants to learn what can, or cannot, be done with DFT. Will also answer the perennial question “Why is DFT like Tinder?”.[slides][{"0":"00:00:00.040","1":"00:00:32.760","2":"63bff660e4b02c778ef59c37","3":"0.04","isRemoved":false},{"0":"00:00:32.760","1":"00:01:52.800","2":"63bff660e4b02c778ef59c3c","3":"32.76","isRemoved":false},{"0":"00:01:52.800","1":"00:04:58.000","2":"63bff660e4b02c778ef59c3f","3":"112.8","isRemoved":false},{"0":"00:04:58.000","1":"00:12:05.240","2":"63bff660e4b02c778ef59c42","3":"298.0","isRemoved":false},{"0":"00:12:05.240","1":"00:13:38.400","2":"63bff660e4b02c778ef59c45","3":"725.24","isRemoved":false},{"0":"00:13:38.400","1":"00:15:39.160","2":"63bff660e4b02c778ef59c48","3":"818.4","isRemoved":false},{"0":"00:15:39.160","1":"00:19:48.200","2":"63bff660e4b02c778ef59c4b","3":"939.16","isRemoved":false},{"0":"00:19:48.200","1":"00:21:07.600","2":"63bff660e4b02c778ef59c4e","3":"1188.2","isRemoved":false},{"0":"00:21:07.600","1":"00:22:10.680","2":"63bff661e4b02c778ef59c51","3":"1267.6","isRemoved":false},{"0":"00:22:10.680","1":"00:25:28.600","2":"63bff661e4b02c778ef59c54","3":"1330.68","isRemoved":false},{"0":"00:25:28.600","1":"00:29:52.080","2":"63bff661e4b02c778ef59c57","3":"1528.6","isRemoved":false},{"0":"00:29:52.080","1":"00:31:13.800","2":"63bff661e4b02c778ef59c5a","3":"1792.08","isRemoved":false},{"0":"00:31:13.800","1":"00:35:47.360","2":"63bff661e4b02c778ef59c5d","3":"1873.8","isRemoved":false},{"0":"00:35:47.360","1":"00:37:45.640","2":"63bff661e4b02c778ef59c60","3":"2147.36","isRemoved":false},{"0":"00:37:45.640","1":"00:39:43.840","2":"63bff661e4b02c778ef59c63","3":"2265.64","isRemoved":false},{"0":"00:39:43.840","1":"00:40:19.200","2":"63bff661e4b02c778ef59c66","3":"2383.84","isRemoved":false},{"0":"00:40:19.200","1":"00:41:06.400","2":"63bff661e4b02c778ef59c69","3":"2419.2","isRemoved":false},{"0":"00:41:06.400","1":"00:41:49.960","2":"63bff661e4b02c778ef59c7b","3":"2466.4","isRemoved":false},{"0":"00:41:49.960","1":"00:44:06.960","2":"63bff661e4b02c778ef59c7e","3":"2509.96","isRemoved":false},{"0":"00:44:06.960","1":"00:50:07.800","2":"63bff661e4b02c778ef59c81","3":"2646.96","isRemoved":false},{"0":"00:50:07.800","1":"00:53:11.520","2":"63bff661e4b02c778ef59c84","3":"3007.8","isRemoved":false},{"0":"00:53:11.520","1":"00:57:38.320","2":"63bff661e4b02c778ef59c87","3":"3191.52","isRemoved":false},{"0":"00:57:38.320","1":"00:58:29.400","2":"63bff661e4b02c778ef59c8a","3":"3458.32","isRemoved":false},{"0":"00:58:29.400","1":"01:02:22.040","2":"63bff661e4b02c778ef59c8d","3":"3509.4","isRemoved":false},{"0":"01:02:22.040","1":"01:06:29.560","2":"63bff661e4b02c778ef59c90","3":"3742.04","isRemoved":false},{"0":"01:06:29.560","1":"01:07:14.440","2":"63bff661e4b02c778ef59c93","3":"3989.56","isRemoved":false},{"0":"01:07:14.440","1":"01:11:49.880","2":"63bff661e4b02c778ef59c96","3":"4034.44","isRemoved":false},{"0":"01:11:49.880","1":"01:16:41.160","2":"63bff662e4b02c778ef59c99","3":"4309.88","isRemoved":false},{"0":"01:16:41.160","1":"01:19:42.320","2":"63bff662e4b02c778ef59c9c","3":"4601.16","isRemoved":false},{"0":"01:19:42.320","1":"01:24:37.800","2":"63bff662e4b02c778ef59c9f","3":"4782.32","isRemoved":false},{"0":"01:24:37.800","1":"01:27:06.920","2":"63bff662e4b02c778ef59ca2","3":"5077.8","isRemoved":false},{"0":"01:27:06.920","1":"01:27:56.600","2":"63bff662e4b02c778ef59ca5","3":"5226.92","isRemoved":false},{"0":"01:27:56.600","1":"01:29:30.680","2":"63bff662e4b02c778ef59ca8","3":"5276.6","isRemoved":false},{"0":"01:29:30.680","1":"01:30:55.560","2":"63bff662e4b02c778ef59cab","3":"5370.68","isRemoved":false},{"0":"01:30:55.560","1":"01:31:24.360","2":"63bff662e4b02c778ef59cae","3":"5455.56","isRemoved":false},{"0":"01:31:24.360","1":"01:32:16.800","2":"63bff662e4b02c778ef59cc3","3":"5484.36","isRemoved":false},{"0":"01:32:16.800","1":"01:33:40.920","2":"63bff662e4b02c778ef59cc6","3":"5536.8","isRemoved":false},{"0":"01:33:40.920","1":"01:35:13.200","2":"63bff662e4b02c778ef59cc9","3":"5620.92","isRemoved":false},{"0":"01:35:13.200","1":"01:36:46.960","2":"63bff662e4b02c778ef59ccc","3":"5713.2","isRemoved":false},{"0":"01:36:46.960","1":"01:37:46.800","2":"63bff662e4b02c778ef59ccf","3":"5806.96","isRemoved":false},{"0":"01:37:46.800","1":"01:38:22.960","2":"63bff663e4b02c778ef59cd2","3":"5866.8","isRemoved":false},{"0":"01:38:22.960","1":"01:39:26.720","2":"63bff663e4b02c778ef59cd5","3":"5902.96","isRemoved":false},{"0":"01:39:26.720","1":"01:40:24.480","2":"63bff663e4b02c778ef59cd8","3":"5966.72","isRemoved":false},{"0":"01:40:24.480","1":"01:41:03.920","2":"63bff663e4b02c778ef59cdb","3":"6024.48","isRemoved":false},{"0":"01:41:03.920","1":"01:41:38.680","2":"63bff663e4b02c778ef59cde","3":"6063.92","isRemoved":false},{"0":"01:41:38.680","1":"01:42:58.320","2":"63bff663e4b02c778ef59ce1","3":"6098.68","isRemoved":false},{"0":"01:42:58.320","1":"01:44:05.280","2":"63bff663e4b02c778ef59ce4","3":"6178.32","isRemoved":false},{"0":"01:44:05.280","1":"01:46:19.640","2":"63bff663e4b02c778ef59cee","3":"6245.28","isRemoved":false},{"0":"01:46:19.640","1":"01:47:13.600","2":"63bff663e4b02c778ef5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An introduction to the properties that can be calculated with DFT, their accuracy, and the practical or conceptual limitations for such calculations. Suitable for everyone that wants to learn what can, or cannot, be done with DFT. Will also answer the perennial question “Why is DFT like Tinder?”.[slides][{"0":"00:00:00.040","1":"00:00:32.760","2":"63bff660e4b02c778ef59c37","3":"0.04","isRemoved":false},{"0":"00:00:32.760","1":"00:01:52.800","2":"63bff660e4b02c778ef59c3c","3":"32.76","isRemoved":false},{"0":"00:01:52.800","1":"00:04:58.000","2":"63bff660e4b02c778ef59c3f","3":"112.8","isRemoved":false},{"0":"00:04:58.000","1":"00:12:05.240","2":"63bff660e4b02c778ef59c42","3":"298.0","isRemoved":false},{"0":"00:12:05.240","1":"00:13:38.400","2":"63bff660e4b02c778ef59c45","3":"725.24","isRemoved":false},{"0":"00:13:38.400","1":"00:15:39.160","2":"63bff660e4b02c778ef59c48","3":"818.4","isRemoved":false},{"0":"00:15:39.160","1":"00:19:48.200","2":"63bff660e4b02c778ef59c4b","3":"939.16","isRemoved":false},{"0":"00:19:48.200","1":"00:21:07.600","2":"63bff660e4b02c778ef59c4e","3":"1188.2","isRemoved":false},{"0":"00:21:07.600","1":"00:22:10.680","2":"63bff661e4b02c778ef59c51","3":"1267.6","isRemoved":false},{"0":"00:22:10.680","1":"00:25:28.600","2":"63bff661e4b02c778ef59c54","3":"1330.68","isRemoved":false},{"0":"00:25:28.600","1":"00:29:52.080","2":"63bff661e4b02c778ef59c57","3":"1528.6","isRemoved":false},{"0":"00:29:52.080","1":"00:31:13.800","2":"63bff661e4b02c778ef59c5a","3":"1792.08","isRemoved":false},{"0":"00:31:13.800","1":"00:35:47.360","2":"63bff661e4b02c778ef59c5d","3":"1873.8","isRemoved":false},{"0":"00:35:47.360","1":"00:37:45.640","2":"63bff661e4b02c778ef59c60","3":"2147.36","isRemoved":false},{"0":"00:37:45.640","1":"00:39:43.840","2":"63bff661e4b02c778ef59c63","3":"2265.64","isRemoved":false},{"0":"00:39:43.840","1":"00:40:19.200","2":"63bff661e4b02c778ef59c66","3":"2383.84","isRemoved":false},{"0":"00:40:19.200","1":"00:41:06.400","2":"63bff661e4b02c778ef59c69","3":"2419.2","isRemoved":false},{"0":"00:41:06.400","1":"00:41:49.960","2":"63bff661e4b02c778ef59c7b","3":"2466.4","isRemoved":false},{"0":"00:41:49.960","1":"00:44:06.960","2":"63bff661e4b02c778ef59c7e","3":"2509.96","isRemoved":false},{"0":"00:44:06.960","1":"00:50:07.800","2":"63bff661e4b02c778ef59c81","3":"2646.96","isRemoved":false},{"0":"00:50:07.800","1":"00:53:11.520","2":"63bff661e4b02c778ef59c84","3":"3007.8","isRemoved":false},{"0":"00:53:11.520","1":"00:57:38.320","2":"63bff661e4b02c778ef59c87","3":"3191.52","isRemoved":false},{"0":"00:57:38.320","1":"00:58:29.400","2":"63bff661e4b02c778ef59c8a","3":"3458.32","isRemoved":false},{"0":"00:58:29.400","1":"01:02:22.040","2":"63bff661e4b02c778ef59c8d","3":"3509.4","isRemoved":false},{"0":"01:02:22.040","1":"01:06:29.560","2":"63bff661e4b02c778ef59c90","3":"3742.04","isRemoved":false},{"0":"01:06:29.560","1":"01:07:14.440","2":"63bff661e4b02c778ef59c93","3":"3989.56","isRemoved":false},{"0":"01:07:14.440","1":"01:11:49.880","2":"63bff661e4b02c778ef59c96","3":"4034.44","isRemoved":false},{"0":"01:11:49.880","1":"01:16:41.160","2":"63bff662e4b02c778ef59c99","3":"4309.88","isRemoved":false},{"0":"01:16:41.160","1":"01:19:42.320","2":"63bff662e4b02c778ef59c9c","3":"4601.16","isRemoved":false},{"0":"01:19:42.320","1":"01:24:37.800","2":"63bff662e4b02c778ef59c9f","3":"4782.32","isRemoved":false},{"0":"01:24:37.800","1":"01:27:06.920","2":"63bff662e4b02c778ef59ca2","3":"5077.8","isRemoved":false},{"0":"01:27:06.920","1":"01:27:56.600","2":"63bff662e4b02c778ef59ca5","3":"5226.92","isRemoved":false},{"0":"01:27:56.600","1":"01:29:30.680","2":"63bff662e4b02c778ef59ca8","3":"5276.6","isRemoved":false},{"0":"01:29:30.680","1":"01:30:55.560","2":"63bff662e4b02c778ef59cab","3":"5370.68","isRemoved":false},{"0":"01:30:55.560","1":"01:31:24.360","2":"63bff662e4b02c778ef59cae","3":"5455.56","isRemoved":false},{"0":"01:31:24.360","1":"01:32:16.800","2":"63bff662e4b02c778ef59cc3","3":"5484.36","isRemoved":false},{"0":"01:32:16.800","1":"01:33:40.920","2":"63bff662e4b02c778ef59cc6","3":"5536.8","isRemoved":false},{"0":"01:33:40.920","1":"01:35:13.200","2":"63bff662e4b02c778ef59cc9","3":"5620.92","isRemoved":false},{"0":"01:35:13.200","1":"01:36:46.960","2":"63bff662e4b02c778ef59ccc","3":"5713.2","isRemoved":false},{"0":"01:36:46.960","1":"01:37:46.800","2":"63bff662e4b02c778ef59ccf","3":"5806.96","isRemoved":false},{"0":"01:37:46.800","1":"01:38:22.960","2":"63bff663e4b02c778ef59cd2","3":"5866.8","isRemoved":false},{"0":"01:38:22.960","1":"01:39:26.720","2":"63bff663e4b02c778ef59cd5","3":"5902.96","isRemoved":false},{"0":"01:39:26.720","1":"01:40:24.480","2":"63bff663e4b02c778ef59cd8","3":"5966.72","isRemoved":false},{"0":"01:40:24.480","1":"01:41:03.920","2":"63bff663e4b02c778ef59cdb","3":"6024.48","isRemoved":false},{"0":"01:41:03.920","1":"01:41:38.680","2":"63bff663e4b02c778ef59cde","3":"6063.92","isRemoved":false},{"0":"01:41:38.680","1":"01:42:58.320","2":"63bff663e4b02c778ef59ce1","3":"6098.68","isRemoved":false},{"0":"01:42:58.320","1":"01:44:05.280","2":"63bff663e4b02c778ef59ce4","3":"6178.32","isRemoved":false},{"0":"01:44:05.280","1":"01:46:19.640","2":"63bff663e4b02c778ef59cee","3":"6245.28","isRemoved":false},{"0":"01:46:19.640","1":"01:47:13.600","2":"63bff663e4b02c778ef5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Owner: Roberto Bendinelli
Created on Jan 12, 2023
*Prof. Nicola Marzari*
An introduction to calculations using the total energy, planewaves, pseudopotential method. Suitable for everyone that wants to learn how to perform a DFT calculation. A self-learning handout and a virtual machine with pre-installed open-source quantum-simulation codes are also available - we'll use Quantum ESPRESSO. (Note: annotated slides are not 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An introduction to calculations using the total energy, planewaves, pseudopotential method. Suitable for everyone that wants to learn how to perform a DFT calculation. A self-learning handout and a virtual machine with pre-installed open-source quantum-simulation codes are also available - we'll use Quantum ESPRESSO. 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Owner: Roberto Bendinelli
Created on Jan 12, 2023
*Prof. Nicola Marzari*
An introduction to electronic-structure methods and in particular *density-functional* theory. Suitable for everyone that wants to learn what DFT 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An introduction to electronic-structure methods and in particular *density-functional* theory. Suitable for everyone that wants to learn what DFT 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Owner: Roberto Bendinelli
Created on Jan 10, 2023
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