相关论文: Concise configuration interaction expansions for t…
We study the optimal Slater-determinant approximation of an $N$-fermion wave function analytically. That is, we seek the Slater-determinant (constructed out of $N$ orthonormal single-particle orbitals) wave function having largest overlap…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
The Configuration Interaction (CI) method using a very large Laguerre orbital basis is applied to the calculation of the He ground state. The largest calculations included a minimum of 35 radial orbitals for each l ranging from 0 to 12…
A recently proposed configuration-interaction based impurity solver is used in combination with the single-site and four-site cluster dynamical mean field approximations to investigate the three-band copper oxide model believed to describe…
The set of all electronic states that can be expressed as a single Slater determinant forms a submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave functions. We explored this fact by using tools of Riemannian…
We are motivated by tripartite entanglement for fermions. While GHZ or W states involve 3-fold intrication, we consider here piecewise intrication of 3 fermions in ${\bf C}^2$, namely of type $ab+bc+ca$. Before interaction with…
Slater determinants are product states of filled quantum fermionic orbitals. When they are expressed in a configuration space basis chosen a priori, their entanglement is bound and controlled. This suggests that an exact representation of…
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…
There is no unique and widely accepted definition of the complexity measure (CM) of a many-fermion wave function in the presence of interactions. The simplest many-fermion wave function is a Slater determinant. In shell-model or…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving "hidden"…
The screened quasi-relativistic potential is used for describing spin-orbit splitting in $^{3}P_{J}$ waves of quark-antiquark system. Fermi-Breit equation is solved numerically in configuration interaction approximation. This approximation…
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…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
Qubit-qubit interactions can significantly boost quantum coherence times for Bell states. The coherence-time-enhancements are however not monotonic and there exists a phase where further increasing the interaction is unhelpful. A resonator…
Estimating the dimension of an Hilbert space is an important component of quantum system identification. In quantum technologies, the dimension of a quantum system (or its corresponding accessible Hilbert space) is an important resource, as…