The Source of Some Empirical Density Functionals van der Waals Forces.

Density functional approximations became indispensable tools in many fields of chemistry due to their excellent cost-to-accuracy ratio. Still, consideration is required to select an appropriate approximation for each task. Highly parameterized Minnesota functionals are known for their excellent accuracy in reproducing thermochemical properties and, in particular, weak medium-range interactions.

Informing Empirically Fitted Density Functionals about the Physics of Interelectronic Interactions.

Further progress in constructing highly accurate density functionals by enforcing known laws of interelectron interactions is slow, so fitting techniques are usually employed nowadays. These approaches were shown to lead to overfitting when a functional becomes unreliable for properties on which it was not trained on. An approach to maintain the correct physical behavior of a functional during its training is required to build more complex and accurate functionals, including those based on neural networks.

Weighted Attribute-Based Proxy Re-Encryption Scheme with Distributed Multi-Authority Attributes.

Existing attribute-based proxy re-encryption schemes suffer from issues like complex access policies, large ciphertext storage space consumption, and an excessive authority of the authorization center, leading to weak security and controllability of data sharing in cloud storage. This study proposes a Weighted Attribute Authority Multi-Authority Proxy Re-Encryption (WAMA-PRE) scheme that introduces attribute weights to elevate the expression of access policies from binary to multi-valued, simplifying policies and reducing ciphertext storage space. Simultaneously, the multiple attribute authorities and the authorization center construct a joint key, reducing reliance on a single authorization center.

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g.