ArticleThe journal of physical chemistry. A2025
Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K's Multifaceted Approach.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The CP2K software package provides a comprehensive suite of density functional theory-based methods for studying excited states and spectroscopic properties of molecular and periodic systems. In this review, we present recent developments and applications of several complementary approaches implemented in CP2K, including linear-response time-dependent (TD) and time-independent density functional perturbation theory (DFPT), delta self-consistent field (ΔSCF), and real-time TDDFT (RT-TDDFT). Nonadiabatic molecular dynamics (NAMD) capabilities are integrated with ΔSCF and TD-DFPT methods, in addition to Ehrenfest dynamics based on RT-TDDFT, enabling detailed investigations of photochemical processes and the excited-state dynamics in gas and condensed phase systems. Applications demonstrating the versatility of these methods include studies on solvated molecules, surface-bound photosensitizers, and two-dimensional materials. Spectroscopic methods encompass, e.g., ultraviolet-visible absorption, electronic circular dichroism, Raman (optical activity), infrared absorption, and vibrational circular dichroism spectra. We demonstrate that CP2K provides a unique and powerful toolkit for studying a wide range of excited-state phenomena in complex molecular and extended (periodic) systems.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.