Related papers: Tensor-optimized antisymmetrized molecular dynamic…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
In this work, we present a comprehensive numerical framework that couples numerical solutions of Maxwell's equations using the Finite-Difference Time-Domain (FDTD) approach, Molecular Dynamics (MD), and the Two-Temperature Model (TTM) to…
Molecular dynamics (MD) simulations underpin modern computational drug discovery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
We analytically study the Out-of-Time-Order Correlation functions (OTOC) for two spatially separated primary operators in two-dimensional unitary minimal models. Besides giving general arguments using the conformal symmetry, we also use the…
Out-of-equilibrium quantum many-body systems exhibit rapid correlation buildup that underlies many emerging phenomena. Exact wave-function methods to describe this scale exponentially with particle number; simpler mean-field approaches…
Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this…
We study the characteristics of the tensor correlation in $^4$He using a shell model type method. We treat the tensor force explicitly by performing a configuration-mixing calculation in the $2p2h$ basis and include single-particle states…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
Recent developments in analog quantum simulators based on cold atoms and trapped ions call for cross-validating the accuracy of quantum-simulation experiments with use of quantitative numerical methods; however, it is particularly…
We present an efficient strategy for controlling a vast range of non-integrable quantum many body one-dimensional systems that can be merged with state-of-the-art tensor network simulation methods like the density Matrix Renormalization…
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this approach, we start from realistic two-nucleon or two- plus…
Classical chaotic systems exhibit exponentially diverging trajectories due to small differences in their initial state. The analogous diagnostic in quantum many-body systems is an exponential growth of out-of-time-ordered correlation…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard density functional theory approaches often giving an inadequate…
Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corroborating experimental results with theory is difficult due…
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear…
The nuclei $^4$He, $^8$Be, $^{12}$C and $^{16}$O have been studied starting from nucleon-nucleon interactions of $v_4$ type. The wave function is built as the product of three terms, a Jastrow correlation factor, a linear correlation factor…
Correlation functions of hadrons can be accessed in high-energy collisions of atomic nuclei, revealing information about the underlying interaction. This work complements experimental efforts to study nucleon-deuteron $Nd$ -- with $N=p$…