Related papers: A Neural-Network-Based Selective Configuration Int…
Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J. Chem. Phys. 154, 074104 (2021); Mol. Phys.…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
The structure of nucleon self-energy in nuclear matter is evaluated for various realistic models of the nucleon-nucleon (NN) interaction. Starting from the Brueckner-Hartree-Fock approximation without the usual angle-average approximation,…
We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly…
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…
Although quantum computing offers a promising solution for strongly correlated system simulation, existing algorithms face significant bottlenecks on current noisy intermediate-scale quantum (NISQ) devices. Here, we introduce…
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…
Starting from the Argonne V18 nucleon-nucleon (NN) interaction and using the Unitary Correlation Operator Method, a correlated interaction v_UCOM has been constructed, which is suitable for calculations within restricted Hilbert spaces. In…
Background: Computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
The large penetration of renewable resources has resulted in rapidly changing net loads, resulting in the characteristic "duck curve". The resulting ramping requirements of bulk system resources is an operational challenge. To address this,…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
We present a method for ordering two-nucleon interactions based upon their scaling with the number of QCD colors, $N_c$, in the limit that $N_c$ becomes large. Available data in the two-nucleon sector shows general agreement with this…
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to…
We employ correlated realistic nucleon-nucleon interactions for the description of nuclear ground states throughout the nuclear chart within the Hartree-Fock approximation. The crucial short-range central and tensor correlations, which are…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…