Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide
range of technological applications. However, predicting these quantities at first-principles …
range of technological applications. However, predicting these quantities at first-principles …
Multi-GPU RI-HF Energies and Analytic Gradients─ Toward High-Throughput Ab Initio Molecular Dynamics
This article presents an optimized algorithm and implementation for calculating resolution-of-
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …
[HTML][HTML] Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene
F Stein, J Hutter - The Journal of Chemical Physics, 2024 - pubs.aip.org
The Random-Phase approximation (RPA) provides an appealing framework for semi-local
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
[HTML][HTML] Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets
Simulations of condensed matter systems at the hybrid density functional theory level pose
significant computational challenges. The elevated costs arise from the non-local nature of …
significant computational challenges. The elevated costs arise from the non-local nature of …
Predicting the charge density response in metal electrodes
The computational study of energy storage and conversion processes calls for simulation
techniques that can reproduce the electronic response of metal electrodes under electric …
techniques that can reproduce the electronic response of metal electrodes under electric …
To pair or not to pair? Machine-learned explicitly-correlated electronic structure for NaCl in water
The extent of ion pairing in solution is an important phenomenon to rationalize transport and
thermodynamic properties of electrolytes. A fundamental measure of this pairing is the …
thermodynamic properties of electrolytes. A fundamental measure of this pairing is the …
Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance
Develo** theoretical understanding of complex reactions and processes at interfaces
requires using methods that go beyond semilocal density functional theory to accurately …
requires using methods that go beyond semilocal density functional theory to accurately …
Validation of the GreenX library time-frequency component for efficient and RPA calculations
Electronic structure calculations based on many-body perturbation theory [eg, GW or the
random-phase approximation (RPA)] require function evaluations in the complex time and …
random-phase approximation (RPA)] require function evaluations in the complex time and …
Enabling 13K-Atom Excited-State GW Calculations via Low-Rank Approximations and HPC on the New Sunway Supercomputer
GW approximation is a powerful approach to accurately describe the excited-state of
semiconductors. However, GW incurs high computational cost O\left(N^4\right) and large …
semiconductors. However, GW incurs high computational cost O\left(N^4\right) and large …
Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities
A crucial aspect in the simulation of electrochemical interfaces consists in treating the
distribution of electronic charge of electrode materials that are put in contact with an …
distribution of electronic charge of electrode materials that are put in contact with an …