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 …
MultiPsi: A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
MG Delcey - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
We present MultiPsi, an open‐source MCSCF program for the calculation of ground and
excited states properties of strongly correlated systems. The program currently implements a …
excited states properties of strongly correlated systems. The program currently implements a …
Enhancing initial state overlap through orbital optimization for faster molecular electronic ground-state energy estimation
The phase estimation algorithm is crucial for computing the ground-state energy of a
molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the …
molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the …
[HTML][HTML] CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …
due to its ability to describe the electronic structure of both the ground and excited states of …
Hot exciplexes in U-shaped TADF molecules with emission from locally excited states
AL Schleper, K Goushi, C Bannwarth… - Nature …, 2021 - nature.com
Fast emission and high color purity are essential characteristics of modern opto-electronic
devices, such as organic light emitting diodes (OLEDs). These properties are currently not …
devices, such as organic light emitting diodes (OLEDs). These properties are currently not …
Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
A Marie, HGA Burton - The Journal of Physical Chemistry A, 2023 - ACS Publications
State-specific electronic structure theory provides a route toward balanced excited-state
wave functions by exploiting higher-energy stationary points of the electronic energy …
wave functions by exploiting higher-energy stationary points of the electronic energy …
Efficient computation of two-electron reduced density matrices via selected configuration interaction
JP Coe, A Moreno Carrascosa… - Journal of Chemical …, 2022 - ACS Publications
We create an approach to efficiently calculate two-electron reduced density matrices (2-
RDMs) using selected configuration interaction wavefunctions. This is demonstrated using …
RDMs) using selected configuration interaction wavefunctions. This is demonstrated using …
Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications
The increasing availability of graphics processing units (GPUs) for scientific computing has
prompted interest in accelerating quantum chemical calculations through their use …
prompted interest in accelerating quantum chemical calculations through their use …
Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems
A novel combined unitary and symmetric group approach is used to study the spin-1 2
Heisenberg model and related Fermionic systems in a total spin-adapted representation …
Heisenberg model and related Fermionic systems in a total spin-adapted representation …
A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces
This work reports on a spin‐pure configuration‐based implementation of the heatbath
configuration interaction (HCI) algorithm for selective configuration interaction. Besides the …
configuration interaction (HCI) algorithm for selective configuration interaction. Besides the …