Related papers: Configuration Interaction with Antisymmetrized Gem…
Background: Ab initio many-body methods whose numerical cost scales polynomially with the number of particles have been developed over the past fifteen years to tackle closed-shell mid-mass nuclei. Open-shell nuclei have been further…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
We introduce the Subspace Power Method (SPM) for calculating the CP decomposition of low-rank real symmetric tensors. This algorithm calculates one new CP component at a time, alternating between applying the shifted symmetric higher-order…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
Entangled resources enable quantum sensing that achieves Heisenberg scaling, a quadratic improvement on the standard quantum limit, but preparing large scale entangled states is challenging in the presence of decoherence. We present a…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…
A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…
For variational algorithms on the near term quantum computing hardware, it is highly desirable to use very accurate ansatze with low implementation cost. Recent studies have shown that the antisymmetrized geminal power (AGP) wavefunction…
The topology of closed manifolds forces interacting charges to appear in pairs. We take advantage of this property in the setting of the conformal boundary of $\mathrm{AdS}_5$ spacetime, topologically equivalent to the closed manifold…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
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…
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and…
The full Schmidt decomposition of spatiotemporally entangled states generated from spontaneous parametric down-conversion (SPDC) has not been carried out until now due to the immense computational complexity arising from the large…
Low-energy positive and negative parity collective states in the equilibrium minimum, and the dynamics of induced fission of actinide nuclei are investigated in a unified theoretical framework based on the generator coordinate method (GCM)…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
Tensor CANDECOMP/PARAFAC (CP) decomposition is an important tool that solves a wide class of machine learning problems. Existing popular approaches recover components one by one, not necessarily in the order of larger components first.…
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…
A novel thermodynamic integration (TI) scheme is presented to compute the crystal-liquid interfacial free energy ($\gamma_{\rm cl}$) from molecular dynamics simulation. The scheme is applied to a Lennard-Jones system. By using extremely…