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We demonstrate a novel technique to obtain singular-value decomposition (SVD) of the coupled-cluster triple excitations amplitudes, $t_{ijk}^{abc}$. The presented method is based on the Golub-Kahan bidiagonalisation strategy and does not…
The equation of state (EOS) for hot asymmetric nuclear matter which is constructed with the variational method starting from the Argonne v18 and Urbana IX nuclear forces is applied to spherically symmetric core-collapse supernovae (SNe). We…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting…
We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enables systematic and controllable truncation of the virtual…
Chemical Species Tomography (CST) has been widely applied for imaging of critical gas-phase parameters in industrial processes. To acquire high-fidelity images, CST is typically implemented by line-of-sight Wavelength Modulation…
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction…
We study the ability of variational approaches based on self-consistent mean-field and beyond-mean-field methods to reproduce exact energies and electromagnetic properties of the nuclei defined within the $sd$-shell valence space using the…
Incorporating the scalar auxiliary variable (SAV) method and the zero energy contribution (ZEC) technique, we analyze a linear and fully decoupled numerical scheme for the Cahn-Hilliard-Naiver-Stokes (CHNS) system. More precisely, the fully…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
The time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple active space model is proposed (TD-ORMAS) for multielectron dynamics in intense laser fields. Extending the previously proposed…
The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
We propose a practical method for accurately evaluating molecular energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme comprises two complementary methods: quantum dominant…
Continuous-variable quantum key distribution (CV-QKD) is a promising quantum-safe alternative to classical asymmetric cryptography that enables two authenticated parties to establish a shared secret over a potentially eavesdropped quantum…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
This study reveals that Equilibrium Constant Differential Equations (ECDE) for nanoconfined reactions derived recently in the frameworks of statistical mechanics are useful in modeling stochastic chemical kinetics. It is assumed and…
We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting Square Gradient Minimization (SGM) approach only requires…