Few-body Bose gases in low dimensions—A laboratory for quantum dynamics
Cold atomic gases have become a paradigmatic system for exploring fundamental physics,
which at the same time allows for applications in quantum technologies. The accelerating …
which at the same time allows for applications in quantum technologies. The accelerating …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Ab initio calculation of real solids via neural network ansatz
Neural networks have been applied to tackle many-body electron correlations for small
molecules and physical models in recent years. Here we propose an architecture that …
molecules and physical models in recent years. Here we propose an architecture that …
Density matrix renormalization group for transcorrelated Hamiltonians: Ground and excited states in molecules
We present the theory of a density matrix renormalization group (DMRG) algorithm which
can solve for both the ground and excited states of non-Hermitian transcorrelated …
can solve for both the ground and excited states of non-Hermitian transcorrelated …
Polaritonic chemistry using the density matrix renormalization group method
The emerging field of polaritonic chemistry explores the behavior of molecules under strong
coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for …
coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for …
Orders of magnitude increased accuracy for quantum many-body problems on quantum computers via an exact transcorrelated method
Transcorrelated methods provide an efficient way of partially transferring the description of
electronic correlations from the ground-state wave function directly into the underlying …
electronic correlations from the ground-state wave function directly into the underlying …
Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive
We present a self-consistent field (SCF) approach within the adaptive derivative-assembled
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …
Spin-pure stochastic-CASSCF via GUGA-FCIQMC applied to iron–sulfur clusters
In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …
[HTML][HTML] Optimizing Jastrow factors for the transcorrelated method
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the
transcorrelated (TC) method in combination with highly accurate quantum chemistry …
transcorrelated (TC) method in combination with highly accurate quantum chemistry …