Related papers: CASSCF with Extremely Large Active Spaces using th…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
Current Non-Orthogonal Configuration Interaction (NOCI) methods often use a set of Self-Consistent Field (SCF) states selected based on chemical intuition. However, it may be challenging to track these SCF states across a dissociation…
Finding a systematic expansion of the spectrum of free superstrings on AdS${}_5\times $S${}^5$, or equivalently strongly coupled N = 4 SYM in the planar limit, remains an outstanding challenge. No first principle string theory methods are…
We propose a new sampling method to calculate the ground state of interacting quantum systems. This method, which we call the adaptive sampling quantum monte carlo (ASQMC) method utilises information from the high temperature density matrix…
This paper proposes a novel optimization framework for discrete phase shifts of a reconfigurable intelligent surface (RIS) using a coherent Ising machine (CIM). Unlike conventional methods based on iterative convex approximation or…
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…
Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schr\"odinger equation with noisy quantum computers.…
This paper presents novel and efficient strategies to spatially adapt the amount of computational effort applied based on the local dynamics of a free surface flow, for both classic weakly compressible SPH (WCSPH) and predictive-corrective…
A novel time calibration method for waveform sampling application specific integrated circuits (ASICs) based on switched capacitor arrays (SCAs) is proposed in this paper. Precision timing extraction using SCA ASICs has been proved to be a…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…