[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Quantum computation of electronic transitions using a variational quantum eigensolver
We develop an extension of the variational quantum eigensolver (VQE) algorithm—
multistate contracted VQE (MC-VQE)—that allows for the efficient computation of the …
multistate contracted VQE (MC-VQE)—that allows for the efficient computation of the …
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
Designing molecular materials with very large exciton diffusion lengths would remove some
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …
Molecular photochemistry: recent developments in theory
Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …
light. However, the importance of simulating light‐induced processes is reflected also in …
[HTML][HTML] TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …
molecular dynamics software package designed from the ground up to leverage graphics …
Multiscale modelling of photoinduced processes in composite systems
In the past few decades, quantum mechanical (QM) modelling has moved from isolated
molecules made of few atoms to large supramolecular aggregates embedded in complex …
molecules made of few atoms to large supramolecular aggregates embedded in complex …
Intermolecular vibrations mediate ultrafast singlet fission
Singlet fission is a spin-allowed exciton multiplication process in organic semiconductors
that converts one spin-singlet exciton to two triplet excitons. It offers the potential to enhance …
that converts one spin-singlet exciton to two triplet excitons. It offers the potential to enhance …
Quantum filter diagonalization: Quantum eigendecomposition without full quantum phase estimation
We develop a quantum filter diagonalization method (QFD) that lies somewhere between
the variational quantum eigensolver (VQE) and the phase estimation algorithm (PEA) in …
the variational quantum eigensolver (VQE) and the phase estimation algorithm (PEA) in …
[HTML][HTML] The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol
The function of light-harvesting complexes is determined by a complex network of dynamic
interactions among all the different components: the aggregate of pigments, the protein, and …
interactions among all the different components: the aggregate of pigments, the protein, and …