Related papers: Selected non-orthogonal configuration interaction …
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
We develop a moment equation closure minimization method for the inexpensive approximation of the steady state statistical structure of nonlinear systems whose potential functions have bimodal shapes and which are subjected to correlated…
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…
Out-of-time-order correlator (OTOC), been suggested as a measure of quantum information scrambling in quantum many-body systems, has received enormous attention recently. The experimental measurement of OTOC is quite challenging. The…
Generating intelligent robot behavior in contact-rich settings is a research problem where zeroth-order methods currently prevail. A major contributor to the success of such methods is their robustness in the face of non-smooth and…
We investigate finite number effects in collisions between two states of an initially well known number of identical bosons with contact interactions, oscillating in the presence of harmonic confinement in one dimension. We investigate two…
A self-consistent projection operator method for single-particle excitations is developed. It describes the nonlocal correlations on the basis of a projection technique to the retarded Green function and the off-diagonal effective medium.…
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expansion references. Through theoretical arguments and numerical…
In this work a two-particle irreducible (2PI) closed-time-path (CTP) effective action is used to describe the nonequilibrium dynamics of a Bose Einstein condensate (BEC) selectively loaded into every third site of a one-dimensional optical…
As a model of coupled nano-electromechanical resonantors we study two nonlinear driven oscillators with an arbitrary coupling strength between them. Analytical expressions are derived for the oscillation amplitudes as a function of the…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
Motivated by the gigantic nonlinear optical response in the halogen-bridged Ni-compounds, the underlying electronic states of the compounds are examined in the one-dimensional two-band Hubbard model, by studying the current-current…
The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
We present a numerical implementation of the gauge-invariant time-dependent configuration interaction singles (TDCIS) method [Appl. Sci. 8, 433 (2018)] for three-dimensional atoms. In our implementation, orbital-like quantity called channel…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use…
We discuss two complementary problems: adiabatic loading of one-dimensional bosons into an optical lattice and merging two one-dimensional Bose systems. Both problems can be mapped to the sine-Gordon model. This mapping allows us to find…