Related papers: CASSCF with Extremely Large Active Spaces using th…
We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a…
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…
It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
The time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method is formulated based on the TD variational principle. In analogy with the configuration-interaction singles (CIS), singles-and-doubles (CISD),…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
Accurately describing strongly correlated systems with affordable quantum resources remains a central challenge for quantum chemistry applications on near and intermediate-term quantum computers. The localized active space self-consistent…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
Spike-based neuromorphic hardware has demonstrated substantial potential in low energy consumption and efficient inference. However, the direct training of deep spiking neural networks is challenging, and conversion-based methods still…
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical}…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…