Tech Xplore

New computational method combines modern density functional with adaptive algorithm to predict semiconductor properties

Semiconductors are central to modern technology. They are used in computer chips, solar cells, sensors, LEDs and ...
manilatimes

OTI Lumionics Establishes New Computational Chemistry Benchmark, Outperforming Traditional Quantum Models

The successful implementation of the specialized iQCC algorithm on a single NVIDIA Blackwell GPU establishes a new standard for practical, high-precision industrial material discovery TORONTO, March ...
Frontiers

Coupled cluster theory on modern heterogeneous supercomputers

This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) ...
PNAS

Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers

Chemical simulation is one of the most promising applications for future quantum computers. It is thought that quantum computers may enable accurate simulation for complex molecules that are otherwise ...
Frontiers

A Practical Guide to the Numerical Implementation of Tensor Networks I: Contractions, Decompositions, and Gauge Freedom

We present an overview of the key ideas and skills necessary to begin implementing tensor network methods numerically, which is intended to facilitate the practical application of tensor network ...
C&EN

Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature

We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular ...
PNAS

Elucidating reaction mechanisms on quantum computers

Our work addresses the question of compelling killer applications for quantum computers. Although quantum chemistry is a strong candidate, the lack of details of how quantum computers can be used for ...