Related papers: The Variational Localized Active Space Self-Consis…
The time-dependent restricted-active-space self-consistent-field singles (TD-RASSCF-S) method is presented for investigating TD many-electron dynamics in atoms and molecules. Adopting the SCF notion from the muticonfigurational TD…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
In this paper, we present a new multiscale method which is capable of coupling atomistic and continuum domains for high frequency wave propagation analysis. The problem of non-physical wave reflection, which occurs due to the change in…
Variational Monte Carlo (VMC) is an approach for computing ground-state wavefunctions that has recently become more powerful due to the introduction of neural network-based wavefunction parametrizations. However, efficiently training neural…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
When modeling global satellite data to recover a planetary magnetic or gravitational potential field and evaluate it elsewhere, the method of choice remains their analysis in terms of spherical harmonics. When only regional data are…
Variational wave function ansatze are an invaluable tool to study the properties of strongly correlated systems. We propose such a wave function, based on the theory of auxiliary fields and combining aspects of auxiliary-field quantum Monte…
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…
A shape sensitive, variational approach for the matching of surfaces considered as thin elastic shells is investigated. The elasticity functional to be minimized takes into account two different types of nonlinear energies: a membrane…
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation.…
We present and analyze a multiscale method for wave propagation problems, posed on spatial networks. By introducing a coarse scale, using a finite element space interpolated onto the network, we construct a discrete multiscale space using…
We present a simple, robust and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method is demonstrated by optimizing the parameters in…
The time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method is formulated based on the TD variational principle. In analogy with the configuration-interaction singles (CIS), singles-and-doubles (CISD),…
Lattice systems and discrete networks with dissipative interactions are successfully employed as meso-scale models of heterogeneous solids. As the application scale generally is much larger than that of the discrete links, physically…
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) methods. Here we present an algorithm for calculating the local…
Integrated wind-solar-wave marine energy systems hold broad promise for supplying clean electricity in offshore and coastal regions. By leveraging the spatiotemporal complementarity of multiple resources, such systems can effectively…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…