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We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
Applications of relativistic light front dynamics to computing wave functions of heavy nuclei are reviewed. The motivation for this is the desire to find wave functions, expressed in terms of the plus-momentum variable, that simplify the…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
This study presents two different machine learning approaches for the modeling of hydrodynamic force on particles in a particle-laden multiphase flow. Results from particle-resolved direct numerical simulations (PR-DNS) of flow over a…
Background: An accurate description of nuclear pairing gaps is extremely important for understanding static and dynamic properties of the inner crusts of neutron stars and to explain their cooling process. Purpose: We plan to study the…
Recently we proposed a particle-number-conserving theory for nuclear pairing [Jia, Phys. Rev. C 88, 044303 (2013)] through the generalized density matrix formalism. The relevant equations were solved for the case when each single-particle…
Recent progress in Lorentz-covariant quantum field theories of the nuclear many-body problem (quantum hadrodynamics or QHD) is discussed. The effective field theory studied here contains nucleons, pions, isoscalar scalar (\sigma) and vector…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…
To deal with the problem of realistic nuclear interactions we have combined techniques of the Jastrow-Feenberg variational method and the local parquet-diagram theory. In the language of diagrammatic perturbation theory, ``commutator…
The knowledge of the nuclear level density is necessary for understanding various reactions including those in the stellar environment. Usually the combinatorics of Fermi-gas plus pairing is used for finding the level density. Recently a…
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship,…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photo-induced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions,the dark 2$^1$Ag…
We propose to relax geometries throughout chemical compound space (CCS) using alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation theory involving changes in nuclear charges within approximate solutions…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
We propose a neural-network-based variational framework for nuclear Density Functional Theory based on the extended Thomas--Fermi (ETF) model, in which proton and neutron number densities are represented by multilayer perceptrons and…
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the perturbed-chain SAFT (PC-SAFT) equation of…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…