Results 21 to 30 of about 3,389,396 (288)

QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry

SoftwareX, 2019
With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in chemistry is destined to increase substantially in the next decades, for both benchmark and routine calculations.
Vladimir Konkov, Roberto Peverati
doaj   +1 more source

Adiabatic Quantum Simulation of Quantum Chemistry [PDF]

Scientific Reports, 2014
AbstractWe show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings.
Babbush, Ryan Joseph, Love, Peter, Aspuru-Guzik, Alan   +2 more
openaire   +5 more sources

Physical chemistry education - The 2014 themed issue of chemistry education research and practice

LUMAT, 2015
The July 2014 issue of the Chemistry Education Research and Practice is dedicated to physical chemistry education. Major sub-themes are: the role of controversies in PC education, quantum chemistry, chemical thermodynamics (including a review of research
Georgios Tsaparlis, Odilla E. Finlayson
doaj   +1 more source

A Full Quantum Eigensolver for Quantum Chemistry Simulations

Research, 2020
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics.
Shijie Wei, Hang Li, GuiLu Long
doaj   +1 more source

Quantum Chemistry [PDF]

, 2012
Molecules, small structures composed of atoms, are essential substances for lives. However, we didn't have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules ...

core   +2 more sources

Quantum simulation of preferred tautomeric state prediction

npj Quantum Information, 2023
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule.
Yu Shee, Tzu-Lan Yeh, Jen-Yueh Hsiao, Ann Yang, Yen-Chu Lin, Min-Hsiu Hsieh   +5 more
doaj   +1 more source

COMPUTAÇÃO QUÂNTICA EM QUÍMICA [PDF]

Química Nova
QUANTUM COMPUTING IN CHEMISTRY. Quantum computing offers transformative potential for quantum chemistry, enabling the exploration of complex molecular simulations with unprecedented accuracy.
Caio M. Porto, Matheus S. Fonseca, Guilherme de S. T. Morais, Celso J. Villas-Boas, Rene A. Nome, Nelson H. Morgon   +5 more
doaj   +1 more source

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics [PDF]

, 2022
When molecules are coupled to an optical cavity, new light-matter hybrid states, so-called polaritons, are formed due to quantum light-matter interactions.
Michael , Taylor, Braden, Weight, Arkajit , Mandal, Pengfei, Huo, Xinyang , Li, Eric , Koessler   +5 more
core   +1 more source

Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials

Physical Review Research, 2021
A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational quantum eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to solve problems in ...
Kaoru Mizuta, Mikiya Fujii, Shigeki Fujii, Kazuhide Ichikawa, Yutaka Imamura, Yukihiro Okuno, Yuya O. Nakagawa   +6 more
doaj   +1 more source

Many-Worlds QM Tested by Quantum Chemistry: a New Kind of Reaction Rate [PDF]

, 2021
Quantum chemists have recorded a huge number of data points which standard quantum mechanics cannot interpret. Many-Worlds quantum mechanics can. Many-Worlds quantum mechanics differs from standard quantum mechanics because in Many-Worlds, the wave ...
Frank, Tipler
core   +1 more source