Related papers: Sample-based quantum diagonalization as parallel f…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We develop a quantum algorithm for linear algebraic equations $ A\bb{x} = \bb{b} $ from the perspective of Schr\"odingerization-form problems, which are characterized by a system of linear convection equations in one higher dimension. When…
In this paper, we construct a combined multiscale finite element method (MsFEM) using the Local Orthogonal Decomposition (LOD) technique to solve the multiscale problems which may have singularities in some special portions of the…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
We formulate a damped oscillating particle method to solve the stationary nonlinear Schr\"{o}dinger equation (NLSE). The ground state solutions are found by a converging damped oscillating evolution equation that can be discretized with…
Real-time lattice quantum electrodynamics (QED) provides a unique tool for simulating plasmas in the strong-field regime, where collective plasma scales are not well-separated from relativistic-quantum scales. As a toy model, we study…
We consider the problem of sampling from an unknown distribution for which only a sufficiently large number of training samples are available. In this paper, we build on previous work combining Schr\"odinger bridges and plug & play Langevin…
Evaluating the entanglement spectrum is essential for characterizing exotic quantum phases such as quantum criticality and topological order. However, for large quantum many-body systems, this task is hindered by the exponential measurement…
In this paper we study quantum simulation algorithms on the elastic wave equations using the Schr\"odingerisation method. The Schr\"odingerisation method transforms any linear PDEs into a system of Schr\"odinger-type PDEs -with unitary…
To evaluate the effectiveness of machine learning in systems with competing interactions, we developed a self-learning quantum Monte Carlo (SLQMC) method to simulate the phase transition in the classical Holstein-spin-fermion model. In…
This work considers numerical methods for the time-dependent Schr\"{o}dinger equation of incommensurate systems. By using a plane wave method for spatial discretization, the incommensurate problem is lifted to a higher dimension that…
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),…
In this article we discuss our ongoing program to extend the scope of certain, well-developed microlocal methods for the asymptotic solution of Schr\"{o}dinger's equation (for suitable `nonlinear oscillatory' quantum mechanical systems) to…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
The numerical simulation of the time-dependent Schr\"odinger equation for quantum systems is a very active research topic. Yet, resolving the solution sufficiently in space and time is challenging and mandates the use of modern…
Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…
We present a two-dimensional classical stochastic differential equation for a displacement field of a point particle in two dimensions and show that its components define real and imaginary parts of a complex field satisfying the…
We introduce a space-time finite element method for the linear time-dependent Schr\"odinger equation with Dirichlet conditions in a bounded Lipschitz domain. The proposed discretization scheme is based on a space-time variational…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…