Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
R Crespo-Otero, M Barbatti - Chemical reviews, 2018 - ACS Publications
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
Density functional theory: Its origins, rise to prominence, and future
RO Jones - Reviews of modern physics, 2015 - APS
In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …
formalism in chemistry and materials science has grown in an astonishing fashion. The …
The physics of quantum materials
The physical description of all materials is rooted in quantum mechanics, which describes
how atoms bond and electrons interact at a fundamental level. Although these quantum …
how atoms bond and electrons interact at a fundamental level. Although these quantum …
Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Emerging quantum computing algorithms for quantum chemistry
Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
equation for a variety of many‐particle systems. Quantum computing algorithms for the …