First-principles calculations are computational techniques that determine the properties of materials or molecular systems directly from fundamental physical laws, typically quantum mechanics, without relying on empirical parameters fitted to experiments. Most implementations are based on electronic-structure methods such as density functional theory (DFT) or, less commonly, wavefunction-based approaches (e.g., coupled cluster, configuration interaction) to solve or approximate the many-body Schrödinger equation. They are used to predict structural, electronic, magnetic, vibrational, and thermodynamic properties, to explore potential energy surfaces, and to model processes such as chemical reactions, phase transitions, and transport at the atomic scale with controlled, systematically improvable approximations.
When laser energy is deposited in a target material, numerous complex processes take place at length and time scales that are too small to visually observe. To study and ultimately fine-tune such processes, researchers look ...
Condensed Matter
Nov 25, 2024
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The close relationship between AI and highly complicated scientific computing can be seen in the fact that both the 2024 Nobel Prizes in Physics and Chemistry were awarded to scientists for devising AI for their respective ...
Quantum Physics
Oct 30, 2024
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The Nanomaterials Modeling group of Dr. Grajciar and Dr. Heard from the Faculty of Science, Charles University develops and applies a range of computational methods to study materials with significant industrial potential ...
Nanomaterials
May 31, 2024
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The quantum anomalous Hall effect (QAHE) has unique advantages in topotronic applications, but realizing the QAHE with tunable magnetic and topological properties for building functional devices is still a key scientific ...
Condensed Matter
Apr 23, 2024
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A breakthrough in theoretical physics is an important step toward predicting the behavior of the fundamental matter of which our world is built. It can be used to calculate systems of enormous quantities of quantum particles, ...
Condensed Matter
Apr 4, 2024
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A group of Cornell-led researchers in the Center for Bright Beams has developed a new theoretical approach to calculate how atoms scatter from surfaces. The method, developed by recently conferred Cornell physics Ph.D. Michelle ...
Condensed Matter
Jan 30, 2024
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Skoltech researchers and their colleagues from MIPT and China's Center for High Pressure Science and Technology Advanced Research have computationally explored the stability of the bizarre compounds of hydrogen, lanthanum, ...
Superconductivity
Jan 17, 2024
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Quantum calculations performed by researchers from the University of Surrey have allowed scientists to discover new "phases" of two-dimensional (2D) material that could be used to develop the next generation of fuel-cells ...
Nanophysics
Oct 10, 2022
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