相关论文: Interface to high-performance periodic coupled-clu…
The reformulated coupled-cluster method (CCM), in which average many-body potentials are introduced, provides a useful framework to organize numerous terms appearing in CCM equations, which enables us to clarify the structure of the CCM…
Quantum computing is a promising paradigm based on quantum theory for performing fast computations. Quantum algorithms are expected to surpass their classical counterparts in terms of computational complexity for certain tasks, including…
The set of externally visible properties associated with process variables in the Experimental Physics and Industrial Control System (EPICS) is predefined in the EPICS base distribution and is therefore not extensible by plug-compatible…
We describe OpenFCI, an open source implementation of the full configuration-interaction method (FCI) for two-dimensional quantum dots with optional use of effective renormalized interactions. The code is written in C++ and is available…
Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…
Many quantum algorithms rely on a quality initial state for optimal performance. Preparing an initial state for specific applications can considerably reduce the cost of probabilistic algorithms such as the well studied quantum phase…
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…
We present a comprehensive and self-contained simplified review of the quantum computing scheme of Phys. Rev. Lett. 98, 190504 (2007), which features a 2-D nearest neighbor coupled lattice of qubits, a threshold error rate approaching 1%,…
Quantum computing is a growing field that promises many real-world applications such as quantum cryptography or quantum finance. The number of people able to use quantum computing is however still very small. This limitation comes from the…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…
Accurate modeling of surface catalytic processes often requires methods capable of describing strong correlation, charge transfer, and multiple closely lying electronic states. While density functional theory remains widely used, its…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
Quantum computing (QC) holds the potential to solve classically intractable problems. Although there has been significant progress towards the availability of quantum hardware, a software infrastructure to integrate them is still missing.…
Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…