[HTML][HTML] Multiscale biomolecular simulations in the exascale era
The complexity of biological systems and processes, spanning molecular to macroscopic
scales, necessitates the use of multiscale simulations to get a comprehensive …
scales, necessitates the use of multiscale simulations to get a comprehensive …
Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase
The presence of many degenerate d/f orbitals makes polynuclear transition-metal
compounds, such as iron–sulfur clusters in nitrogenase, challenging for state-of-the-art …
compounds, such as iron–sulfur clusters in nitrogenase, challenging for state-of-the-art …
Accelerating coupled-cluster calculations with GPUs: An implementation of the density-fitted CCSD (T) approach for heterogeneous computing architectures using …
D Datta, MS Gordon - Journal of Chemical Theory and …, 2023 - ACS Publications
An algorithm is presented for the coupled-cluster singles, doubles, and perturbative triples
correction [CCSD (T)] method based on the density fitting or the resolution-of-the-identity (RI) …
correction [CCSD (T)] method based on the density fitting or the resolution-of-the-identity (RI) …
Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB
R Einsele, R Mitrić - Journal of Chemical Theory and Computation, 2024 - ACS Publications
We introduce a novel methodology for simulating the excited-state dynamics of extensive
molecular aggregates in the framework of the long-range corrected time-dependent density …
molecular aggregates in the framework of the long-range corrected time-dependent density …
Advanced techniques for high-performance fock matrix construction on gpu clusters
This Article presents two optimized multi-GPU algorithms for Fock matrix construction,
building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt …
building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt …
Python-Based Quantum Chemistry Calculations with GPU Acceleration
To meet the increasing demand of quantum chemistry calculations in data-driven chemical
research, the collaboration between industrial stakeholders and the quantum chemistry …
research, the collaboration between industrial stakeholders and the quantum chemistry …
OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem
The OpenQP (Open Quantum Platform) is a new open-source quantum chemistry library
developed to tackle sustainability and interoperability challenges in the field of …
developed to tackle sustainability and interoperability challenges in the field of …
A Merger of the Spin-Flip ORMAS Approach and the MC-PDFT Method
KN Ferreras, MS Gordon - Journal of Chemical Theory and …, 2024 - ACS Publications
The SF-ORMAS-PDFT (spin-flip occupation restricted multiple active space-pair density
functional theory) approach combines the SF-ORMAS-CI method with the MC-PDFT method …
functional theory) approach combines the SF-ORMAS-CI method with the MC-PDFT method …
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm–Dancoff Approximation and Range-Separated Hybrid …
I Kim, D Jeong, LP Weisburn, A Alexiu… - Journal of Chemical …, 2024 - ACS Publications
Modern graphics processing units (GPUs) provide an unprecedented level of computing
power. In this study, we present a high-performance, multi-GPU implementation of the …
power. In this study, we present a high-performance, multi-GPU implementation of the …
Preparation of Light‐responsive Unnatural RNA Bases via a Chromogenic Morita‐Baylis‐Hillman Adduct Path
RNA‐based tools for biological and pharmacological research are raising an increasing
interest. Among these, RNA aptamers whose biological activity can be controlled via …
interest. Among these, RNA aptamers whose biological activity can be controlled via …