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.
Using a tool to solve a protein's structure, for most researchers in the world of structural biology and computational chemistry, is not unlike using the Rosetta Stone to unlock the secrets of ancient Egyptian texts. Once ...
Biotechnology
Mar 10, 2026
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Probing the vibration of atoms provides detailed information on local structure and bonding that define material properties. Tip-enhanced Raman spectroscopy (TERS) offers extremely high resolution to probe such vibrations. ...
Nanophysics
Feb 11, 2026
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From computers to smartphones, from smart appliances to the internet itself, the technology we use every day only exists thanks to decades of improvements in the semiconductor industry, that have allowed engineers to keep ...
Nanophysics
Jan 26, 2026
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58
A new computational approach developed at the University of Chicago promises to shed light on some of the world's most puzzling materials—from high-temperature superconductors to solar cell semiconductors—by uniting two long-divided ...
Condensed Matter
Dec 15, 2025
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100
Caltech scientists have developed an artificial intelligence (AI)–based method that dramatically speeds up calculations of the quantum interactions that take place in materials. In new work, the group focuses on interactions ...
Condensed Matter
Sep 16, 2025
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207
A groundbreaking new method developed at the University of Osaka calculates the entropy of liquids using a non-empirical approach, requiring only the atomic species as input. The paper is published in the Journal of Physics: ...
General Physics
Jul 16, 2025
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55
Researchers in Korea have developed an artificial intelligence (AI) technology that predicts molecular properties by learning electron-level information without requiring costly quantum mechanical calculations. The research ...
Condensed Matter
Jul 2, 2025
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Researchers from the Institute of Modern Physics (IMP) of the Chinese Academy of Sciences (CAS), together with collaborators from the Instituto Tecnológico de Aeronáutica in Brazil and Iowa State University, have theoretically ...
General Physics
Jun 20, 2025
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A research has developed a method to detect harmful heavy metals through a selective catalytic double metal single atom in redox reactions.
Nanomaterials
Feb 26, 2025
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An early-career physicist mathematically connects timelike and spacelike form factors, opening the door to further insights into the inner workings of the strong force. A new lattice QCD calculation connects two seemingly ...
General Physics
Feb 22, 2025
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