相关论文: Analytical Nuclear Gradients for the Multiconfigur…

We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…

Multicomponent methods seek to treat select nuclei, typically protons, fully quantum mechanically and equivalent to the electrons of a chemical system. In such methods, it is well known that due to the neglect of electron-proton…

The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs provide a highly sensitive probe of local…

We present a novel method for determining gradients of parameterised quantum circuits (PQCs) in hybrid quantum-classical machine learning models by applying the multivariate version of the simultaneous perturbation stochastic approximation…

We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate…

An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…

MFGSB, a computer code for self-consistent mean-field calculations of atomic nuclei using the Gaussian expansion method, is now accessible at Chiba University Repository.

In this work we describe the Correlative Method of Unsymmetrized Self-Consistent Field (CUSF). This method is based on a set of nonlinear integrodifferential equations for the one-particle configurational distribution functions and for the…

Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…

In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…

We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the…

Deep learning solvers for partial differential equations typically have limited accuracy. We propose to overcome this problem by using them as preconditioners. More specifically, we apply discretization-invariant neural operators to learn…

The future neutrino research program will require improved precision. A major source of uncertainty is the interaction of neutrinos with nuclei that serve as targets for such experiments. Broadly speaking, this interaction often depends,…

In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d…

We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…

The NuCLS dataset contains over 220.000 annotations of cell nuclei in breast cancers. We show how to use these data to create a multi-rater model with the MIScnn Framework to automate the analysis of cell nuclei. For the model creation, we…

We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…

We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…

We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-fitting approximation by Granovsky. This algorithm is…