Recently there has been a rapidly growing interest in density functional theory (dft) as a general procedure for predicting physical properties of molecules. this is relatively inexpensive compared to traditional correlated methods. for the largest molecular systems whose study is feasible by the… More

This Small Business Innovation Phase I project aims to demonstrate that it is possible to reduce the scaling of computational complexity iwth molecular size from quintic to quadratic for the widely used dsecond order moller-plesset method (MP2). MP2 theory is the simplest class of quantum… More

Perhaps the most pressing industrial and technological need for improvement in quantum scale modeling of molecules and molecular materials is to develop new methods and algorithms that deliver improved accuracy at reduced computational cost. Specifically, today's best methods involve computational… More

This proposal seeks to improve the performance of density functional theory (DFT) as implemented in the commercial quantum chemistry software package Q-Chem. DFT strikes the right balance between accuracy and computational cost, and is used to model molecular processes in a wide variety of… More

This proposal seeks to improve the performance of density functional theory (DFT) as implemented in the commercial quantum chemistry software package Q-Chem. DFT strikes the right balance between accuracy and computational cost, and is used to model molecular processes in a wide variety of… More

DESCRIPTION (provided by applicant): This proposal aims to significantly enhance existing electronic structure methods appropriate for modeling biological systems. Electronic structure methods permit the modeling of molecular systems from first principles without any experimental input or empiricism… More

DESCRIPTION (provided by applicant): We propose to extend the functionality of our commercial quantum chemistry program, Q-Chem, to effectively treat molecules containing transition metals. This enhanced capability will provide Q-Chem's end-users with the ability to accurately model complex… More

DESCRIPTION (provided by applicant): Perhaps the most pressing industrial and technological need for improvement in quantum scale modeling of molecules and molecular materials is to develop new methods and algorithms that deliver improved accuracy at reduced computational cost. Specifically, today's… More

DESCRIPTION (provided by applicant): Perhaps the most pressing industrial and technological need for improvement in quantum scale modeling of molecules and molecular materials is to develop new methods and algorithms that deliver improved accuracy at reduced computational cost. Specifically, today's… More

DESCRIPTION (provided by applicant): This proposal aims to develop parallel linear scaling algorithms for density functional theory (DFT) calculations. DFT calculations are the most widely used electronic structure methods, because at present they offer the best compromise between computational… More

DESCRIPTION (provided by applicant): While density-functional calculations of the energy are now feasible for biomolecules, the use of density-functional geometry optimizers is still confined to relatively small molecules containing no more than thirty atoms. The key limitation of conventional… More

DESCRIPTION (provided by applicant): Q-Chem is a molecular modeling software package that contains some of the most advanced computational quantum chemistry methods available today. It is used to model atomic and molecular processes in a wide variety of disciplines, ranging from biological chemistry… More

DESCRIPTION (provided by applicant): This proposal aims to significantly enhance existing electronic structure methods appropriate for modeling biological systems. Electronic structure methods permit the modeling of molecular systems from first principles without any experimental input or… More

DESCRIPTION (provided by applicant): Density-Functional Theory (DFT) is highly desirable for modeling biomolecules due to its accuracy. While DFT calculations of the energy are now common for large molecules, the use of DFT geometry optimizers is still confined to relatively small molecules… More

DESCRIPTION (provided by applicant): First principle (ab initio) quantum chemistry methods are widely used for computational studies in biology, chemistry and material science. Among the various quantum chemistry models, density functional theory (DFT) offers a good balance between computational… More

DESCRIPTION (provided by applicant): First principle (ab initio) quantum chemistry methods are widely used for computational studies in biology, chemistry and material science. Among the various quantum chemistry models, density functional theory (DFT) offers a good balance between computational… More

DESCRIPTION (provided by applicant): This Phase I proposal seeks support for implementing effective fragment potential (EFP) method [J. Phys. Chem. A, v.105 p.293 (2001)] in the Q-Chem electronic structure program. The EFP approach enables one to treat large systems with localized interactions by… More

DESCRIPTION (provided by applicant): Density functional theory (DFT) is perhaps the most widely applied quantum chemistry method in molecular simulations due to its ability to accurately and efficiently model a wide range of molecular systems. Still, it ha s some deficiencies in two major aspects of… More

DESCRIPTION (provided by applicant): Electronic structure methods permit the computational modeling of biomolecular systems from first principles of quantum mechanics without any experimental input or empiricism. This predictive capability comes at high co mputational cost, which restricts their use… More

DESCRIPTION (provided by applicant): Q-Chem is a state-of-the-art commercial quantum chemistry program that is used to model atomic and molecular processes over a wide range of disciplines, including biology, chemistry, and materials science. Among the qua ntum chemistry methods, density functional… More

DESCRIPTION (provided by applicant): Q-Chem is a state-of-the-art commercial quantum chemistry program that is used to model molecular processes over a wide range of disciplines, including biology, chemistry, and materials science. Among all the quantum mo dels, density-functional theory (DFT) is… More

DESCRIPTION (provided by applicant): This Phase II proposal seeks support for completing implementation of effective fragment potential (EFP) method [J. Phys. Chem. A, v.105 p.293 (2001)] in the Q-Chem electronic structure program. The EFP approach enables one to treat large systems with localized… More

DESCRIPTION (provided by applicant): Density functional theory (DFT) is perhaps the most widely applied quantum chemistry method in molecular simulations due to its ability to accurately and efficiently model a wide range of molecular systems. Still, it ha s a major deficiency, namely the lack of… More

DESCRIPTION (provided by applicant): Q-Chem is a state-of-the-art commercial quantum chemistry program that is used to model atomic and molecular processes over a wide range of disciplines, including biology, chemistry, and materials science. Among the qua ntum chemistry methods, density functional… More

DESCRIPTION (provided by applicant): Double hybrid (DH) density functionals are one of the most promising new developments in quantum mechanical methods for simulating biomolecules. DH functionals have been reported to yield much more accurate intermolecular interaction energies than previous… More